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

C22H19F6N5O2S — CID 87129826

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

6-[3-cyano-1-cyclobutyl-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 87129826) has the molecular formula C22H19F6N5O2S and a molecular weight of 531.48 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-methyl-5-(trifluoromethyl)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-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 87129826
• Molecular Formula: C22H19F6N5O2S
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.12
• IUPAC Name: 6-[3-cyano-1-cyclobutyl-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: Cc1nc2c(cc1C(F)(F)F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
• InChI: InChI=1S/C22H19F6N5O2S/c1-11-17(22(26,27)28)8-15-16(9-29)19(33(20(15)31-11)13-4-3-5-13)18-7-6-14(10-30-18)36(34,35)32-12(2)21(23,24)25/h6-8,10,12-13,32H,3-5H2,1-2H3/t12-/m0/s1
• InChIKey: DKKHZKMOMBWCHG-LBPRGKRZSA-N
• XLogP: 5.25
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-cyclobutyl-6-methyl-5-(trifluoromethyl)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-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 87129826) is 6-[3-cyano-1-cyclobutyl-6-methyl-5-(trifluoromethyl)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-6-methyl-5-(trifluoromethyl)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-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1nc2c(cc1C(F)(F)F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1.

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

The InChIKey is DKKHZKMOMBWCHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F6N5O2S/c1-11-17(22(26,27)28)8-15-16(9-29)19(33(20(15)31-11)13-4-3-5-13)18-7-6-14(10-30-18)36(34,35)32-12(2)21(23,24)25/h6-8,10,12-13,32H,3-5H2,1-2H3/t12-/m0/s1.

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

6-[3-cyano-1-cyclobutyl-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 531.48 g/mol, XLogP of 5.25, 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-cyclobutyl-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 87129826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).