methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate

C37H34F2N6O5 — CID 68644874

About methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate

methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate (PubChem CID 68644874) has the molecular formula C37H34F2N6O5 and a molecular weight of 680.71 g/mol. Its IUPAC name is methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate
• PubChem CID: 68644874
• Molecular Formula: C37H34F2N6O5
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.26
• IUPAC Name: methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cc2)c2ccc3nn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3c2)cc1
• InChI: InChI=1S/C37H34F2N6O5/c1-24(37(48,21-44-23-40-22-41-44)32-14-12-30(38)17-33(32)39)45-20-29-16-31(13-15-34(29)42-45)43(18-25-4-8-27(9-5-25)35(46)49-2)19-26-6-10-28(11-7-26)36(47)50-3/h4-17,20,22-24,48H,18-19,21H2,1-3H3/t24-,37-/m1/s1
• InChIKey: UCHVULNWANYQIM-HYAJJASKSA-N
• XLogP: 5.84
• TPSA: 124.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate (CID 68644874) is methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cc2)c2ccc3nn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3c2)cc1.

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

The InChIKey is UCHVULNWANYQIM-HYAJJASKSA-N. The full InChI is InChI=1S/C37H34F2N6O5/c1-24(37(48,21-44-23-40-22-41-44)32-14-12-30(38)17-33(32)39)45-20-29-16-31(13-15-34(29)42-45)43(18-25-4-8-27(9-5-25)35(46)49-2)19-26-6-10-28(11-7-26)36(47)50-3/h4-17,20,22-24,48H,18-19,21H2,1-3H3/t24-,37-/m1/s1.

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

methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate has a molecular weight of 680.71 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 68644874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).