4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile

C35H28F2N8O — CID 68644599

About 4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile

4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile (PubChem CID 68644599) has the molecular formula C35H28F2N8O and a molecular weight of 614.66 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile
• PubChem CID: 68644599
• Molecular Formula: C35H28F2N8O
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.24
• IUPAC Name: 4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile
• SMILES: C[C@@H](n1cc2cc(N(Cc3ccc(C#N)cc3)Cc3ccc(C#N)cc3)ccc2n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C35H28F2N8O/c1-24(35(46,21-44-23-40-22-41-44)32-12-10-30(36)15-33(32)37)45-20-29-14-31(11-13-34(29)42-45)43(18-27-6-2-25(16-38)3-7-27)19-28-8-4-26(17-39)5-9-28/h2-15,20,22-24,46H,18-19,21H2,1H3/t24-,35-/m1/s1
• InChIKey: WIYNQOUSOPYLHC-CGDLVVIGSA-N
• XLogP: 6.01
• TPSA: 119.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile (CID 68644599) is 4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile.

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

The canonical SMILES for 4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile is C[C@@H](n1cc2cc(N(Cc3ccc(C#N)cc3)Cc3ccc(C#N)cc3)ccc2n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

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

The InChIKey is WIYNQOUSOPYLHC-CGDLVVIGSA-N. The full InChI is InChI=1S/C35H28F2N8O/c1-24(35(46,21-44-23-40-22-41-44)32-12-10-30(36)15-33(32)37)45-20-29-14-31(11-13-34(29)42-45)43(18-27-6-2-25(16-38)3-7-27)19-28-8-4-26(17-39)5-9-28/h2-15,20,22-24,46H,18-19,21H2,1H3/t24-,35-/m1/s1.

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

4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile has a molecular weight of 614.66 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 68644599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).