6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C21H15F4N5O2S2 — CID 77181716

About 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181716) has the molecular formula C21H15F4N5O2S2 and a molecular weight of 509.51 g/mol. Its IUPAC name is 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181716
• Molecular Formula: C21H15F4N5O2S2
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.06
• IUPAC Name: 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2-c1cscn1
• InChI: InChI=1S/C21H15F4N5O2S2/c1-11-5-18-14(6-16(11)22)15(7-26)20(30(18)19-9-33-10-28-19)17-4-3-13(8-27-17)34(31,32)29-12(2)21(23,24)25/h3-6,8-10,12,29H,1-2H3
• InChIKey: LINDYRXVYOSLLX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181716) is 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2-c1cscn1.

What is the InChIKey of 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The InChIKey is LINDYRXVYOSLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2S2/c1-11-5-18-14(6-16(11)22)15(7-26)20(30(18)19-9-33-10-28-19)17-4-3-13(8-27-17)34(31,32)29-12(2)21(23,24)25/h3-6,8-10,12,29H,1-2H3.

What are the key properties of 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 509.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-4-yl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).