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

C32H27F3N4O5 — CID 122189697

IUPAC3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1ccncc1-c1nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C32H27F3N4O5/c1-19(20-3-5-22(6-4-20)31(42)37-16-14-29(40)41)39-27-17-23(21-7-10-24(11-8-21)44-32(33,34)35)9-12-25(27)30(38-39)26-18-36-15-13-28(26)43-2/h3-13,15,17-19H,14,16H2,1-2H3,(H,37,42)(H,40,41)
InChIKeyOVNIMTCUHNDIOZ-UHFFFAOYSA-N
MW604.59 g/mol
LogP6.49
Rot. Bonds10

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

3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 122189697) has the molecular formula C32H27F3N4O5 and a molecular weight of 604.59 g/mol. Its IUPAC name is 3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID122189697
Molecular FormulaC32H27F3N4O5
Molecular Weight604.59 g/mol
Exact Mass604.19
IUPAC Name3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1ccncc1-c1nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C32H27F3N4O5/c1-19(20-3-5-22(6-4-20)31(42)37-16-14-29(40)41)39-27-17-23(21-7-10-24(11-8-21)44-32(33,34)35)9-12-25(27)30(38-39)26-18-36-15-13-28(26)43-2/h3-13,15,17-19H,14,16H2,1-2H3,(H,37,42)(H,40,41)
InChIKeyOVNIMTCUHNDIOZ-UHFFFAOYSA-N
XLogP6.49
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 122189697) is 3-[[4-[1-[3-(4-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-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1ccncc1-c1nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12.
What is the InChIKey of 3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is OVNIMTCUHNDIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O5/c1-19(20-3-5-22(6-4-20)31(42)37-16-14-29(40)41)39-27-17-23(21-7-10-24(11-8-21)44-32(33,34)35)9-12-25(27)30(38-39)26-18-36-15-13-28(26)43-2/h3-13,15,17-19H,14,16H2,1-2H3,(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[1-[3-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(4-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-(4-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).