2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C31H26F2N6O — CID 68644691

About 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 68644691) has the molecular formula C31H26F2N6O and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 68644691
• Molecular Formula: C31H26F2N6O
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cncn1)(Cn1ncc2cc(NCc3ccccc3-c3ccccc3)ccc21)c1ccc(F)cc1F
• InChI: InChI=1S/C31H26F2N6O/c32-25-10-12-28(29(33)15-25)31(40,18-38-21-34-20-37-38)19-39-30-13-11-26(14-24(30)17-36-39)35-16-23-8-4-5-9-27(23)22-6-2-1-3-7-22/h1-15,17,20-21,35,40H,16,18-19H2
• InChIKey: FOHRPWMBILPFGN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 80.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 68644691) is 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cn1cncn1)(Cn1ncc2cc(NCc3ccccc3-c3ccccc3)ccc21)c1ccc(F)cc1F.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is FOHRPWMBILPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O/c32-25-10-12-28(29(33)15-25)31(40,18-38-21-34-20-37-38)19-39-30-13-11-26(14-24(30)17-36-39)35-16-23-8-4-5-9-27(23)22-6-2-1-3-7-22/h1-15,17,20-21,35,40H,16,18-19H2.

What are the key properties of 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 536.59 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 68644691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).