3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C32H27F3N4O5 — CID 122189698

About 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 122189698) has the molecular formula C32H27F3N4O5 and a molecular weight of 604.59 g/mol. Its IUPAC name is 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 122189698
• Molecular Formula: C32H27F3N4O5
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.19
• IUPAC Name: 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: COc1cncc(-c2nn(C(C)c3ccc(C(=O)NCCC(=O)O)cc3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)c1
• InChI: InChI=1S/C32H27F3N4O5/c1-19(20-3-5-22(6-4-20)31(42)37-14-13-29(40)41)39-28-16-23(21-7-10-25(11-8-21)44-32(33,34)35)9-12-27(28)30(38-39)24-15-26(43-2)18-36-17-24/h3-12,15-19H,13-14H2,1-2H3,(H,37,42)(H,40,41)
• InChIKey: PTVASZSCDDSSPC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 122189698) is 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1cncc(-c2nn(C(C)c3ccc(C(=O)NCCC(=O)O)cc3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)c1.

What is the InChIKey of 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is PTVASZSCDDSSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O5/c1-19(20-3-5-22(6-4-20)31(42)37-14-13-29(40)41)39-28-16-23(21-7-10-25(11-8-21)44-32(33,34)35)9-12-27(28)30(38-39)24-15-26(43-2)18-36-17-24/h3-12,15-19H,13-14H2,1-2H3,(H,37,42)(H,40,41).

What are the key properties of 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 604.59 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).