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

C28H26ClF2N3O4S — CID 135240279

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

N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135240279) has the molecular formula C28H26ClF2N3O4S and a molecular weight of 574.05 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 135240279
• Molecular Formula: C28H26ClF2N3O4S
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.13
• IUPAC Name: N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC5CCCC5)cc4Cl)cc23)c1F
• InChI: InChI=1S/C28H26ClF2N3O4S/c1-2-11-39(36,37)34-24-10-9-23(30)25(26(24)31)27(35)21-15-33-28-20(21)12-16(14-32-28)19-8-7-18(13-22(19)29)38-17-5-3-4-6-17/h7-10,12-15,17,34H,2-6,11H2,1H3,(H,32,33)
• InChIKey: NBFOTLDXTCRVKT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135240279) is N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC5CCCC5)cc4Cl)cc23)c1F.

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

The InChIKey is NBFOTLDXTCRVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O4S/c1-2-11-39(36,37)34-24-10-9-23(30)25(26(24)31)27(35)21-15-33-28-20(21)12-16(14-32-28)19-8-7-18(13-22(19)29)38-17-5-3-4-6-17/h7-10,12-15,17,34H,2-6,11H2,1H3,(H,32,33).

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

N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 574.05 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135240279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).