CC(C1=CNC2=C1C=C(C=N2)C3=CN(N=C3)C4CCNCC4)C5=C(C=CC(=C5Cl)F)Cl
Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILES: CC(C1=CNC2=C1C=C(C=N2)C3=CN(N=C3)C4CCNCC4)C5=C(C=CC(=C5Cl)F)Cl

Molecular Processing

Molecular formula
C23H22Cl2FN5
Molecular weight
458.37
Exact mass
457.1236
XLogP
5.95
TPSA
58.53
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
31
Rings
5
Aromatic rings
4
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.304
Molar refractivity
122.39

Supplementary Information

InChIKey: VMVBXFOIVOYZAJ-UHFFFAOYSA-N
Synonyme
SCHEMBL2329611BDBM60586VMVBXFOIVOYZAJ-UHFFFAOYSA-N3-(1-(2,6-dichloro-3-fluorophenyl)ethyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine3-[1-(2,6-Dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine4-(4-{3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazol-1-yl)piperidine (1)
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