(2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C37H38F2N6O5 — CID 68644274

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

(2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644274) has the molecular formula C37H38F2N6O5 and a molecular weight of 684.74 g/mol. Its IUPAC name is (2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 68644274
• Molecular Formula: C37H38F2N6O5
• Molecular Weight: 684.74 g/mol
• Exact Mass: 684.29
• IUPAC Name: (2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: COc1cc(CN(Cc2cc(OC)cc(OC)c2)c2ccc3nn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3c2)cc(OC)c1
• InChI: InChI=1S/C37H38F2N6O5/c1-24(37(46,21-44-23-40-22-41-44)34-8-6-28(38)15-35(34)39)45-20-27-14-29(7-9-36(27)42-45)43(18-25-10-30(47-2)16-31(11-25)48-3)19-26-12-32(49-4)17-33(13-26)50-5/h6-17,20,22-24,46H,18-19,21H2,1-5H3/t24-,37-/m1/s1
• InChIKey: SKWOLITWOMKWQC-HYAJJASKSA-N
• XLogP: 6.30
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644274) is (2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-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-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is COc1cc(CN(Cc2cc(OC)cc(OC)c2)c2ccc3nn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3c2)cc(OC)c1.

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

The InChIKey is SKWOLITWOMKWQC-HYAJJASKSA-N. The full InChI is InChI=1S/C37H38F2N6O5/c1-24(37(46,21-44-23-40-22-41-44)34-8-6-28(38)15-35(34)39)45-20-27-14-29(7-9-36(27)42-45)43(18-25-10-30(47-2)16-31(11-25)48-3)19-26-12-32(49-4)17-33(13-26)50-5/h6-17,20,22-24,46H,18-19,21H2,1-5H3/t24-,37-/m1/s1.

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

(2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 684.74 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).