6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C22H16F4N6O2S — CID 77181720

About 6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181720) has the molecular formula C22H16F4N6O2S and a molecular weight of 504.47 g/mol. Its IUPAC name is 6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181720
• Molecular Formula: C22H16F4N6O2S
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.10
• IUPAC Name: 6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: Cc1cc(-c2c(C#N)c3cc(F)ccc3n2-c2ncccn2)ncc1S(=O)(=O)NC(C)C(F)(F)F
• InChI: InChI=1S/C22H16F4N6O2S/c1-12-8-17(30-11-19(12)35(33,34)31-13(2)22(24,25)26)20-16(10-27)15-9-14(23)4-5-18(15)32(20)21-28-6-3-7-29-21/h3-9,11,13,31H,1-2H3
• InChIKey: QRSOFWXVUQFLMZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 113.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181720) is 6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

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

The canonical SMILES for 6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is Cc1cc(-c2c(C#N)c3cc(F)ccc3n2-c2ncccn2)ncc1S(=O)(=O)NC(C)C(F)(F)F.

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

The InChIKey is QRSOFWXVUQFLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2S/c1-12-8-17(30-11-19(12)35(33,34)31-13(2)22(24,25)26)20-16(10-27)15-9-14(23)4-5-18(15)32(20)21-28-6-3-7-29-21/h3-9,11,13,31H,1-2H3.

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

6-(3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 504.47 g/mol, XLogP of 4.03, 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-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).