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

C30H38F2N6O — CID 68644505

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

(2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644505) has the molecular formula C30H38F2N6O and a molecular weight of 536.67 g/mol. Its IUPAC name is (2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)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(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 68644505
• Molecular Formula: C30H38F2N6O
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.31
• IUPAC Name: (2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CC(C)CN(CC1CCCCC1)c1ccc2c(cnn2[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1
• InChI: InChI=1S/C30H38F2N6O/c1-21(2)16-36(17-23-7-5-4-6-8-23)26-10-12-29-24(13-26)15-34-38(29)22(3)30(39,18-37-20-33-19-35-37)27-11-9-25(31)14-28(27)32/h9-15,19-23,39H,4-8,16-18H2,1-3H3/t22-,30-/m1/s1
• InChIKey: VREHHILYMJOZMV-YKGWIAGDSA-N
• XLogP: 6.10
• TPSA: 72.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)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(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644505) is (2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)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(2-methylpropyl)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(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)CN(CC1CCCCC1)c1ccc2c(cnn2[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1.

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

The InChIKey is VREHHILYMJOZMV-YKGWIAGDSA-N. The full InChI is InChI=1S/C30H38F2N6O/c1-21(2)16-36(17-23-7-5-4-6-8-23)26-10-12-29-24(13-26)15-34-38(29)22(3)30(39,18-37-20-33-19-35-37)27-11-9-25(31)14-28(27)32/h9-15,19-23,39H,4-8,16-18H2,1-3H3/t22-,30-/m1/s1.

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

(2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 536.67 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).