3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C₃₂H₃₀FN₇O₂S — CID 118195008

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 118195008) has the molecular formula C₃₂H₃₀FN₇O₂S and a molecular weight of 595.70 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 118195008
• Molecular Formula: C₃₂H₃₀FN₇O₂S
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.22
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnn(C5CCNCC5)c4)cnc32)cc1
• InChI: InChI=1S/C32H30FN7O2S/c1-22-5-7-29(8-6-22)43(41,42)40-21-31(26-17-36-38(19-26)18-23-3-2-4-27(33)13-23)30-14-24(15-35-32(30)40)25-16-37-39(20-25)28-9-11-34-12-10-28/h2-8,13-17,19-21,28,34H,9-12,18H2,1H3
• InChIKey: DDJOHXAGJDSZPE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 118195008) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnn(C5CCNCC5)c4)cnc32)cc1.

What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is DDJOHXAGJDSZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2S/c1-22-5-7-29(8-6-22)43(41,42)40-21-31(26-17-36-38(19-26)18-23-3-2-4-27(33)13-23)30-14-24(15-35-32(30)40)25-16-37-39(20-25)28-9-11-34-12-10-28/h2-8,13-17,19-21,28,34H,9-12,18H2,1H3.

What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 595.70 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118195008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118195008 — identifiers, structure, computed properties (public domain)

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