6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C21H14ClF3N6O2S — CID 77181750

About 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181750) has the molecular formula C21H14ClF3N6O2S and a molecular weight of 506.90 g/mol. Its IUPAC name is 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181750
• Molecular Formula: C21H14ClF3N6O2S
• Molecular Weight: 506.90 g/mol
• Exact Mass: 506.05
• IUPAC Name: 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)ccc3n2-c2ncccn2)nc1)C(F)(F)F
• InChI: InChI=1S/C21H14ClF3N6O2S/c1-12(21(23,24)25)30-34(32,33)14-4-5-17(29-11-14)19-16(10-26)15-9-13(22)3-6-18(15)31(19)20-27-7-2-8-28-20/h2-9,11-12,30H,1H3
• InChIKey: FMQNQWSRIDCUJX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 113.56 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	506.90
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181750) is 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)ccc3n2-c2ncccn2)nc1)C(F)(F)F.

What is the InChIKey of 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The InChIKey is FMQNQWSRIDCUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2S/c1-12(21(23,24)25)30-34(32,33)14-4-5-17(29-11-14)19-16(10-26)15-9-13(22)3-6-18(15)31(19)20-27-7-2-8-28-20/h2-9,11-12,30H,1H3.

What are the key properties of 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 506.90 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-3-cyano-1-pyrimidin-2-ylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).