1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol

C35H32FN5O3S — CID 90031406

About 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol

1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol (PubChem CID 90031406) has the molecular formula C35H32FN5O3S and a molecular weight of 621.74 g/mol. Its IUPAC name is 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol
• PubChem CID: 90031406
• Molecular Formula: C35H32FN5O3S
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCC(O)CC5)cc4)cnc32)cc1
• InChI: InChI=1S/C35H32FN5O3S/c1-24-5-11-32(12-6-24)45(43,44)41-23-34(28-20-38-40(22-28)21-25-3-2-4-29(36)17-25)33-18-27(19-37-35(33)41)26-7-9-30(10-8-26)39-15-13-31(42)14-16-39/h2-12,17-20,22-23,31,42H,13-16,21H2,1H3
• InChIKey: VDONIQRFRZTNRV-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol?

The IUPAC name of 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol (CID 90031406) is 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol.

What is the SMILES notation for 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol?

The canonical SMILES for 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCC(O)CC5)cc4)cnc32)cc1.

What is the InChIKey of 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol?

The InChIKey is VDONIQRFRZTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O3S/c1-24-5-11-32(12-6-24)45(43,44)41-23-34(28-20-38-40(22-28)21-25-3-2-4-29(36)17-25)33-18-27(19-37-35(33)41)26-7-9-30(10-8-26)39-15-13-31(42)14-16-39/h2-12,17-20,22-23,31,42H,13-16,21H2,1H3.

What are the key properties of 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol?

1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol has a molecular weight of 621.74 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol is sourced from PubChem (CID 90031406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).