N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide

C25H21F3N6O3S — CID 68645024

About N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide

N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 68645024) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide
• PubChem CID: 68645024
• Molecular Formula: C25H21F3N6O3S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide
• SMILES: C[C@@H](n1ncc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H21F3N6O3S/c1-16(25(35,13-33-15-29-14-31-33)22-8-4-19(27)11-23(22)28)34-24-9-5-20(10-17(24)12-30-34)32-38(36,37)21-6-2-18(26)3-7-21/h2-12,14-16,32,35H,13H2,1H3/t16-,25-/m1/s1
• InChIKey: BZJOCIBVWFXIEF-PUAOIOHZSA-N
• XLogP: 3.99
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide (CID 68645024) is N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide is C[C@@H](n1ncc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide?

The InChIKey is BZJOCIBVWFXIEF-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c1-16(25(35,13-33-15-29-14-31-33)22-8-4-19(27)11-23(22)28)34-24-9-5-20(10-17(24)12-30-34)32-38(36,37)21-6-2-18(26)3-7-21/h2-12,14-16,32,35H,13H2,1H3/t16-,25-/m1/s1.

What are the key properties of N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide?

N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 542.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 68645024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).