6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H18F5N5O2S — CID 66738052

About 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66738052) has the molecular formula C21H18F5N5O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 66738052
• Molecular Formula: C21H18F5N5O2S
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.11
• IUPAC Name: 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)F)cnc3n2C2CCC2)nc1)C(F)(F)F
• InChI: InChI=1S/C21H18F5N5O2S/c1-11(21(24,25)26)30-34(32,33)14-5-6-17(28-10-14)18-16(8-27)15-7-12(19(22)23)9-29-20(15)31(18)13-3-2-4-13/h5-7,9-11,13,19,30H,2-4H2,1H3/t11-/m0/s1
• InChIKey: VGKSWXWHCVLFAC-NSHDSACASA-N
• XLogP: 4.86
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The IUPAC name of 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66738052) is 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)F)cnc3n2C2CCC2)nc1)C(F)(F)F.

What is the InChIKey of 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The InChIKey is VGKSWXWHCVLFAC-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F5N5O2S/c1-11(21(24,25)26)30-34(32,33)14-5-6-17(28-10-14)18-16(8-27)15-7-12(19(22)23)9-29-20(15)31(18)13-3-2-4-13/h5-7,9-11,13,19,30H,2-4H2,1H3/t11-/m0/s1.

What are the key properties of 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 499.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66738052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).