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

C23H16F5N5O2S — CID 66734965

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

6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66734965) has the molecular formula C23H16F5N5O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is 6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[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-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 66734965
• Molecular Formula: C23H16F5N5O2S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.09
• IUPAC Name: 6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: Cc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cc(F)cc(F)c1
• InChI: InChI=1S/C23H16F5N5O2S/c1-12-5-18-19(9-29)21(33(22(18)31-10-12)16-7-14(24)6-15(25)8-16)20-4-3-17(11-30-20)36(34,35)32-13(2)23(26,27)28/h3-8,10-11,13,32H,1-2H3/t13-/m0/s1
• InChIKey: MMGDVXAPWRDKOK-ZDUSSCGKSA-N
• XLogP: 4.77
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[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-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66734965) is 6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[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-(3,5-difluorophenyl)-5-methylpyrrolo[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-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cc(F)cc(F)c1.

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

The InChIKey is MMGDVXAPWRDKOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H16F5N5O2S/c1-12-5-18-19(9-29)21(33(22(18)31-10-12)16-7-14(24)6-15(25)8-16)20-4-3-17(11-30-20)36(34,35)32-13(2)23(26,27)28/h3-8,10-11,13,32H,1-2H3/t13-/m0/s1.

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

6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 521.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66734965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).