1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol

C37H39N7O3S — CID 118524063

About 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol

1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol (PubChem CID 118524063) has the molecular formula C37H39N7O3S and a molecular weight of 661.83 g/mol. Its IUPAC name is 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 118524063
• Molecular Formula: C37H39N7O3S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.28
• IUPAC Name: 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4ccccc4)c3)c3cc(-c4ccc(N5CCN(CC(C)O)CC5)nc4)cnc32)cc1
• InChI: InChI=1S/C37H39N7O3S/c1-27-8-11-33(12-9-27)48(46,47)44-26-35(32-23-40-43(25-32)15-14-29-6-4-3-5-7-29)34-20-31(22-39-37(34)44)30-10-13-36(38-21-30)42-18-16-41(17-19-42)24-28(2)45/h3-13,20-23,25-26,28,45H,14-19,24H2,1-2H3
• InChIKey: SOLUODXMODTCIM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol (CID 118524063) is 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4ccccc4)c3)c3cc(-c4ccc(N5CCN(CC(C)O)CC5)nc4)cnc32)cc1.

What is the InChIKey of 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?

The InChIKey is SOLUODXMODTCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O3S/c1-27-8-11-33(12-9-27)48(46,47)44-26-35(32-23-40-43(25-32)15-14-29-6-4-3-5-7-29)34-20-31(22-39-37(34)44)30-10-13-36(38-21-30)42-18-16-41(17-19-42)24-28(2)45/h3-13,20-23,25-26,28,45H,14-19,24H2,1-2H3.

What are the key properties of 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?

1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol has a molecular weight of 661.83 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 118524063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).