3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

C34H28Cl2F3N3O4 — CID 163784875

IUPAC3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc3c(-c4cc(Cl)cc(Cl)c4)nn(C(CCC(F)(F)F)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1
InChIInChI=1S/C34H28Cl2F3N3O4/c1-46-27-9-6-20(7-10-27)23-8-11-28-30(18-23)42(41-32(28)24-16-25(35)19-26(36)17-24)29(12-14-34(37,38)39)21-2-4-22(5-3-21)33(45)40-15-13-31(43)44/h2-11,16-19,29H,12-15H2,1H3,(H,40,45)(H,43,44)
InChIKeyMRQZETRTWXUPLE-UHFFFAOYSA-N
MW670.52 g/mol
LogP8.82
Rot. Bonds11

About 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid (PubChem CID 163784875) has the molecular formula C34H28Cl2F3N3O4 and a molecular weight of 670.52 g/mol. Its IUPAC name is 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
PubChem CID163784875
Molecular FormulaC34H28Cl2F3N3O4
Molecular Weight670.52 g/mol
Exact Mass669.14
IUPAC Name3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc3c(-c4cc(Cl)cc(Cl)c4)nn(C(CCC(F)(F)F)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1
InChIInChI=1S/C34H28Cl2F3N3O4/c1-46-27-9-6-20(7-10-27)23-8-11-28-30(18-23)42(41-32(28)24-16-25(35)19-26(36)17-24)29(12-14-34(37,38)39)21-2-4-22(5-3-21)33(45)40-15-13-31(43)44/h2-11,16-19,29H,12-15H2,1H3,(H,40,45)(H,43,44)
InChIKeyMRQZETRTWXUPLE-UHFFFAOYSA-N
XLogP8.82
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.52
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(1S)-1-[6-(4-methoxyphenyl)-3-(3,4,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141461836
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-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189709
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-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid
CID 122189721
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-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 134304212
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-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11707264
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid (CID 163784875) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid is COc1ccc(-c2ccc3c(-c4cc(Cl)cc(Cl)c4)nn(C(CCC(F)(F)F)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1.
What is the InChIKey of 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The InChIKey is MRQZETRTWXUPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F3N3O4/c1-46-27-9-6-20(7-10-27)23-8-11-28-30(18-23)42(41-32(28)24-16-25(35)19-26(36)17-24)29(12-14-34(37,38)39)21-2-4-22(5-3-21)33(45)40-15-13-31(43)44/h2-11,16-19,29H,12-15H2,1H3,(H,40,45)(H,43,44).
What are the key properties of 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid has a molecular weight of 670.52 g/mol, XLogP of 8.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 163784875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).