3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C33H26F5N3O5 — CID 122189581

IUPAC3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C33H26F5N3O5/c1-18(19-3-5-21(6-4-19)32(44)39-14-13-30(42)43)41-28-15-22(20-7-10-23(11-8-20)46-33(36,37)38)9-12-24(28)31(40-41)25-16-26(34)27(35)17-29(25)45-2/h3-12,15-18H,13-14H2,1-2H3,(H,39,44)(H,42,43)
InChIKeyMTQWTVSSOQLSBB-UHFFFAOYSA-N
MW639.58 g/mol
LogP7.37
Rot. Bonds10

About 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 122189581) has the molecular formula C33H26F5N3O5 and a molecular weight of 639.58 g/mol. Its IUPAC name is 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID122189581
Molecular FormulaC33H26F5N3O5
Molecular Weight639.58 g/mol
Exact Mass639.18
IUPAC Name3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C33H26F5N3O5/c1-18(19-3-5-21(6-4-19)32(44)39-14-13-30(42)43)41-28-15-22(20-7-10-23(11-8-20)46-33(36,37)38)9-12-24(28)31(40-41)25-16-26(34)27(35)17-29(25)45-2/h3-12,15-18H,13-14H2,1-2H3,(H,39,44)(H,42,43)
InChIKeyMTQWTVSSOQLSBB-UHFFFAOYSA-N
XLogP7.37
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.58
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 122189581) is 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1cc(F)c(F)cc1-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-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is MTQWTVSSOQLSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F5N3O5/c1-18(19-3-5-21(6-4-19)32(44)39-14-13-30(42)43)41-28-15-22(20-7-10-23(11-8-20)46-33(36,37)38)9-12-24(28)31(40-41)25-16-26(34)27(35)17-29(25)45-2/h3-12,15-18H,13-14H2,1-2H3,(H,39,44)(H,42,43).
What are the key properties of 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 639.58 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-(4,5-difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).