6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C23H18F4N6O3S — CID 66731134

About 6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66731134) has the molecular formula C23H18F4N6O3S and a molecular weight of 534.50 g/mol. Its IUPAC name is 6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 66731134
• Molecular Formula: C23H18F4N6O3S
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.11
• IUPAC Name: 6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: CC(O)c1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1
• InChI: InChI=1S/C23H18F4N6O3S/c1-12(34)15-9-20-16(8-18(15)24)17(10-28)21(33(20)22-29-6-3-7-30-22)19-5-4-14(11-31-19)37(35,36)32-13(2)23(25,26)27/h3-9,11-13,32,34H,1-2H3/t12?,13-/m0/s1
• InChIKey: ORSMTWHWNMSKNS-ABLWVSNPSA-N
• XLogP: 3.78
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66731134) is 6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

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

The canonical SMILES for 6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is CC(O)c1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1.

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

The InChIKey is ORSMTWHWNMSKNS-ABLWVSNPSA-N. The full InChI is InChI=1S/C23H18F4N6O3S/c1-12(34)15-9-20-16(8-18(15)24)17(10-28)21(33(20)22-29-6-3-7-30-22)19-5-4-14(11-31-19)37(35,36)32-13(2)23(25,26)27/h3-9,11-13,32,34H,1-2H3/t12?,13-/m0/s1.

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

6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 534.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-5-fluoro-6-(1-hydroxyethyl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66731134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).