(2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C32H40F2N6O2 — CID 68644887

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

(2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644887) has the molecular formula C32H40F2N6O2 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 68644887
• Molecular Formula: C32H40F2N6O2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.32
• IUPAC Name: (2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@@H](n1ncc2cc(N(CC3CCCCC3)CC3CCCCO3)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C32H40F2N6O2/c1-23(32(41,20-39-22-35-21-37-39)29-12-10-26(33)16-30(29)34)40-31-13-11-27(15-25(31)17-36-40)38(18-24-7-3-2-4-8-24)19-28-9-5-6-14-42-28/h10-13,15-17,21-24,28,41H,2-9,14,18-20H2,1H3/t23-,28?,32-/m1/s1
• InChIKey: WHNKVSCFRMKLDY-YJGVJMSQSA-N
• XLogP: 6.01
• TPSA: 81.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644887) is (2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

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

The canonical SMILES for (2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1ncc2cc(N(CC3CCCCC3)CC3CCCCO3)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

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

The InChIKey is WHNKVSCFRMKLDY-YJGVJMSQSA-N. The full InChI is InChI=1S/C32H40F2N6O2/c1-23(32(41,20-39-22-35-21-37-39)29-12-10-26(33)16-30(29)34)40-31-13-11-27(15-25(31)17-36-40)38(18-24-7-3-2-4-8-24)19-28-9-5-6-14-42-28/h10-13,15-17,21-24,28,41H,2-9,14,18-20H2,1H3/t23-,28?,32-/m1/s1.

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

(2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 578.71 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).