3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C32H27F2N3O4 — CID 141461824

IUPAC3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc3c(-c4cccc(F)c4F)nn([C@@H](C)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1
InChIInChI=1S/C32H27F2N3O4/c1-19(20-6-8-22(9-7-20)32(40)35-17-16-29(38)39)37-28-18-23(21-10-13-24(41-2)14-11-21)12-15-25(28)31(36-37)26-4-3-5-27(33)30(26)34/h3-15,18-19H,16-17H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
InChIKeyISRZRONXSKXULF-IBGZPJMESA-N
MW555.58 g/mol
LogP6.47
Rot. Bonds9

About 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 141461824) has the molecular formula C32H27F2N3O4 and a molecular weight of 555.58 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID141461824
Molecular FormulaC32H27F2N3O4
Molecular Weight555.58 g/mol
Exact Mass555.20
IUPAC Name3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc3c(-c4cccc(F)c4F)nn([C@@H](C)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1
InChIInChI=1S/C32H27F2N3O4/c1-19(20-6-8-22(9-7-20)32(40)35-17-16-29(38)39)37-28-18-23(21-10-13-24(41-2)14-11-21)12-15-25(28)31(36-37)26-4-3-5-27(33)30(26)34/h3-15,18-19H,16-17H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
InChIKeyISRZRONXSKXULF-IBGZPJMESA-N
XLogP6.47
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide
CID 146506675
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 141461824) is 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1ccc(-c2ccc3c(-c4cccc(F)c4F)nn([C@@H](C)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1.
What is the InChIKey of 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is ISRZRONXSKXULF-IBGZPJMESA-N. The full InChI is InChI=1S/C32H27F2N3O4/c1-19(20-6-8-22(9-7-20)32(40)35-17-16-29(38)39)37-28-18-23(21-10-13-24(41-2)14-11-21)12-15-25(28)31(36-37)26-4-3-5-27(33)30(26)34/h3-15,18-19H,16-17H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 555.58 g/mol, XLogP of 6.47, 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-[3-(2,3-difluorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141461824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).