(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C29H38F2N6O — CID 68644966

About (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644966) has the molecular formula C29H38F2N6O and a molecular weight of 524.66 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 68644966
• Molecular Formula: C29H38F2N6O
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.31
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CCC(CC)CN(CC(C)C)c1ccc2c(cnn2[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1
• InChI: InChI=1S/C29H38F2N6O/c1-6-22(7-2)16-35(15-20(3)4)25-9-11-28-23(12-25)14-33-37(28)21(5)29(38,17-36-19-32-18-34-36)26-10-8-24(30)13-27(26)31/h8-14,18-22,38H,6-7,15-17H2,1-5H3/t21-,29-/m1/s1
• InChIKey: FYICKSDVRCFKQI-ONOMSOESSA-N
• XLogP: 5.95
• TPSA: 72.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644966) is (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CCC(CC)CN(CC(C)C)c1ccc2c(cnn2[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is FYICKSDVRCFKQI-ONOMSOESSA-N. The full InChI is InChI=1S/C29H38F2N6O/c1-6-22(7-2)16-35(15-20(3)4)25-9-11-28-23(12-25)14-33-37(28)21(5)29(38,17-36-19-32-18-34-36)26-10-8-24(30)13-27(26)31/h8-14,18-22,38H,6-7,15-17H2,1-5H3/t21-,29-/m1/s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 524.66 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).