N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide

C21H13F2N5O3S — CID 66647006

About N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide

N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide (PubChem CID 66647006) has the molecular formula C21H13F2N5O3S and a molecular weight of 453.43 g/mol. Its IUPAC name is N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide
• PubChem CID: 66647006
• Molecular Formula: C21H13F2N5O3S
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.07
• IUPAC Name: N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide
• SMILES: N#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)Cc4ccccn4)c3F)c2c1
• InChI: InChI=1S/C21H13F2N5O3S/c22-16-4-5-17(28-32(30,31)11-13-3-1-2-6-25-13)19(23)18(16)20(29)15-10-27-21-14(15)7-12(8-24)9-26-21/h1-7,9-10,28H,11H2,(H,26,27)
• InChIKey: CDLHMDULAIYRHW-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 128.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide?

The IUPAC name of N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide (CID 66647006) is N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide.

What is the SMILES notation for N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide?

The canonical SMILES for N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide is N#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)Cc4ccccn4)c3F)c2c1.

What is the InChIKey of N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide?

The InChIKey is CDLHMDULAIYRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5O3S/c22-16-4-5-17(28-32(30,31)11-13-3-1-2-6-25-13)19(23)18(16)20(29)15-10-27-21-14(15)7-12(8-24)9-26-21/h1-7,9-10,28H,11H2,(H,26,27).

What are the key properties of N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide?

N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide has a molecular weight of 453.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide is sourced from PubChem (CID 66647006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).