3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C32H26F3N3O4 — CID 141461836

IUPAC3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc3c(-c4cc(F)c(F)c(F)c4)nn([C@@H](C)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1
InChIInChI=1S/C32H26F3N3O4/c1-18(19-3-5-21(6-4-19)32(41)36-14-13-29(39)40)38-28-17-22(20-7-10-24(42-2)11-8-20)9-12-25(28)31(37-38)23-15-26(33)30(35)27(34)16-23/h3-12,15-18H,13-14H2,1-2H3,(H,36,41)(H,39,40)/t18-/m0/s1
InChIKeyYWTXSMSIJJHIDP-SFHVURJKSA-N
MW573.57 g/mol
LogP6.61
Rot. Bonds9

About 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 141461836) has the molecular formula C32H26F3N3O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID141461836
Molecular FormulaC32H26F3N3O4
Molecular Weight573.57 g/mol
Exact Mass573.19
IUPAC Name3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc3c(-c4cc(F)c(F)c(F)c4)nn([C@@H](C)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1
InChIInChI=1S/C32H26F3N3O4/c1-18(19-3-5-21(6-4-19)32(41)36-14-13-29(39)40)38-28-17-22(20-7-10-24(42-2)11-8-20)9-12-25(28)31(37-38)23-15-26(33)30(35)27(34)16-23/h3-12,15-18H,13-14H2,1-2H3,(H,36,41)(H,39,40)/t18-/m0/s1
InChIKeyYWTXSMSIJJHIDP-SFHVURJKSA-N
XLogP6.61
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141461824
3-[[4-[1-[3-(5-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 122189698
3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 163784875
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid
CID 141461813
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid
CID 122189721
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189709
3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11527207
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 135972937
3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid
CID 175125229
3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465320
N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-methoxybenzamide
CID 155523825
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11707264

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 141461836) is 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1ccc(-c2ccc3c(-c4cc(F)c(F)c(F)c4)nn([C@@H](C)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1.
What is the InChIKey of 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is YWTXSMSIJJHIDP-SFHVURJKSA-N. The full InChI is InChI=1S/C32H26F3N3O4/c1-18(19-3-5-21(6-4-19)32(41)36-14-13-29(39)40)38-28-17-22(20-7-10-24(42-2)11-8-20)9-12-25(28)31(37-38)23-15-26(33)30(35)27(34)16-23/h3-12,15-18H,13-14H2,1-2H3,(H,36,41)(H,39,40)/t18-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 573.57 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141461836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).