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

C21H17F6N5O2S — CID 91487696

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

6-[3-cyano-1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 91487696) has the molecular formula C21H17F6N5O2S and a molecular weight of 517.46 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 91487696
• Molecular Formula: C21H17F6N5O2S
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.10
• IUPAC Name: 6-[3-cyano-1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)(F)F)cnc3n2CC2CC2)nc1)C(F)(F)F
• InChI: InChI=1S/C21H17F6N5O2S/c1-11(20(22,23)24)31-35(33,34)14-4-5-17(29-9-14)18-16(7-28)15-6-13(21(25,26)27)8-30-19(15)32(18)10-12-2-3-12/h4-6,8-9,11-12,31H,2-3,10H2,1H3
• InChIKey: UATHLVOQYUKQFC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[3-cyano-1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 91487696) is 6-[3-cyano-1-(cyclopropylmethyl)-5-(trifluoromethyl)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-1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)(F)F)cnc3n2CC2CC2)nc1)C(F)(F)F.

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

The InChIKey is UATHLVOQYUKQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O2S/c1-11(20(22,23)24)31-35(33,34)14-4-5-17(29-9-14)18-16(7-28)15-6-13(21(25,26)27)8-30-19(15)32(18)10-12-2-3-12/h4-6,8-9,11-12,31H,2-3,10H2,1H3.

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

6-[3-cyano-1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 517.46 g/mol, XLogP of 4.63, 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-(cyclopropylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 91487696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).