N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C29H28ClF2N3O3S — CID 138971972

About N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 138971972) has the molecular formula C29H28ClF2N3O3S and a molecular weight of 572.08 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 138971972
• Molecular Formula: C29H28ClF2N3O3S
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.15
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c(C3CCCCC3)[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C29H28ClF2N3O3S/c1-2-14-39(37,38)35-23-13-12-22(31)25(26(23)32)28(36)24-21-15-19(17-8-10-20(30)11-9-17)16-33-29(21)34-27(24)18-6-4-3-5-7-18/h8-13,15-16,18,35H,2-7,14H2,1H3,(H,33,34)
• InChIKey: YEAPSBPUXUODKO-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 138971972) is N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c(C3CCCCC3)[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is YEAPSBPUXUODKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3S/c1-2-14-39(37,38)35-23-13-12-22(31)25(26(23)32)28(36)24-21-15-19(17-8-10-20(30)11-9-17)16-33-29(21)34-27(24)18-6-4-3-5-7-18/h8-13,15-16,18,35H,2-7,14H2,1H3,(H,33,34).

What are the key properties of N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 572.08 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 138971972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).