6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C24H19F4N5O2S — CID 77182080

About 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77182080) has the molecular formula C24H19F4N5O2S and a molecular weight of 517.51 g/mol. Its IUPAC name is 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77182080
• Molecular Formula: C24H19F4N5O2S
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.12
• IUPAC Name: 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: CCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2-c1ccc(F)cc1
• InChI: InChI=1S/C24H19F4N5O2S/c1-3-15-10-19-20(11-29)22(33(23(19)31-12-15)17-6-4-16(25)5-7-17)21-9-8-18(13-30-21)36(34,35)32-14(2)24(26,27)28/h4-10,12-14,32H,3H2,1-2H3
• InChIKey: CQEFXSFFEZGLFR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77182080) is 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2-c1ccc(F)cc1.

What is the InChIKey of 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The InChIKey is CQEFXSFFEZGLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2S/c1-3-15-10-19-20(11-29)22(33(23(19)31-12-15)17-6-4-16(25)5-7-17)21-9-8-18(13-30-21)36(34,35)32-14(2)24(26,27)28/h4-10,12-14,32H,3H2,1-2H3.

What are the key properties of 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 517.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77182080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).