[(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate

C31H27F3N6O4 — CID 162180006

About [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate (PubChem CID 162180006) has the molecular formula C31H27F3N6O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate
• PubChem CID: 162180006
• Molecular Formula: C31H27F3N6O4
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.20
• IUPAC Name: [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate
• SMILES: Cc1cn(-c2cc(C(=O)Nc3cccc(CCc4ccc5c(C(=O)O[C@@H](C)C(N)=O)n[nH]c5c4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C31H27F3N6O4/c1-17-15-40(16-36-17)24-13-21(12-22(14-24)31(32,33)34)29(42)37-23-5-3-4-19(10-23)6-7-20-8-9-25-26(11-20)38-39-27(25)30(43)44-18(2)28(35)41/h3-5,8-16,18H,6-7H2,1-2H3,(H2,35,41)(H,37,42)(H,38,39)/t18-/m0/s1
• InChIKey: ZOWWMGFNLLMRIA-SFHVURJKSA-N
• XLogP: 5.14
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate?

The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate (CID 162180006) is [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate.

What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate?

The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate is Cc1cn(-c2cc(C(=O)Nc3cccc(CCc4ccc5c(C(=O)O[C@@H](C)C(N)=O)n[nH]c5c4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate?

The InChIKey is ZOWWMGFNLLMRIA-SFHVURJKSA-N. The full InChI is InChI=1S/C31H27F3N6O4/c1-17-15-40(16-36-17)24-13-21(12-22(14-24)31(32,33)34)29(42)37-23-5-3-4-19(10-23)6-7-20-8-9-25-26(11-20)38-39-27(25)30(43)44-18(2)28(35)41/h3-5,8-16,18H,6-7H2,1-2H3,(H2,35,41)(H,37,42)(H,38,39)/t18-/m0/s1.

What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate?

[(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate has a molecular weight of 604.59 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 162180006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).