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

C28H36F2N6O — CID 141259572

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(propyl)amino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 141259572) has the molecular formula C28H36F2N6O and a molecular weight of 510.63 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(propyl)amino]indazol-2-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(propyl)amino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 141259572
• Molecular Formula: C28H36F2N6O
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.29
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(propyl)amino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CCCN(CC(CC)CC)c1ccc2nn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2c1
• InChI: InChI=1S/C28H36F2N6O/c1-5-12-34(15-21(6-2)7-3)24-9-11-27-22(13-24)16-36(33-27)20(4)28(37,17-35-19-31-18-32-35)25-10-8-23(29)14-26(25)30/h8-11,13-14,16,18-21,37H,5-7,12,15,17H2,1-4H3/t20-,28-/m1/s1
• InChIKey: DYRMHBULLCAXES-PIIWDFAUSA-N
• XLogP: 5.71
• TPSA: 72.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	5.71
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(propyl)amino]indazol-2-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(propyl)amino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 141259572) is (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(propyl)amino]indazol-2-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(propyl)amino]indazol-2-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(propyl)amino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CCCN(CC(CC)CC)c1ccc2nn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2c1.

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

The InChIKey is DYRMHBULLCAXES-PIIWDFAUSA-N. The full InChI is InChI=1S/C28H36F2N6O/c1-5-12-34(15-21(6-2)7-3)24-9-11-27-22(13-24)16-36(33-27)20(4)28(37,17-35-19-31-18-32-35)25-10-8-23(29)14-26(25)30/h8-11,13-14,16,18-21,37H,5-7,12,15,17H2,1-4H3/t20-,28-/m1/s1.

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(propyl)amino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 510.63 g/mol, XLogP of 5.71, 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(propyl)amino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 141259572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).