N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide

C27H21F2N3O3S — CID 135248830

About N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 135248830) has the molecular formula C27H21F2N3O3S and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
• PubChem CID: 135248830
• Molecular Formula: C27H21F2N3O3S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.13
• IUPAC Name: N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc5ccccc45)cc23)c1F
• InChI: InChI=1S/C27H21F2N3O3S/c1-2-12-36(34,35)32-23-11-10-22(28)24(25(23)29)26(33)21-15-31-27-20(21)13-17(14-30-27)19-9-5-7-16-6-3-4-8-18(16)19/h3-11,13-15,32H,2,12H2,1H3,(H,30,31)
• InChIKey: HQSUKZRIKNTMMA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (CID 135248830) is N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc5ccccc45)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?

The InChIKey is HQSUKZRIKNTMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3S/c1-2-12-36(34,35)32-23-11-10-22(28)24(25(23)29)26(33)21-15-31-27-20(21)13-17(14-30-27)19-9-5-7-16-6-3-4-8-18(16)19/h3-11,13-15,32H,2,12H2,1H3,(H,30,31).

What are the key properties of N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 505.55 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 135248830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).