3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C27H21F3N4O4 — CID 11497317

IUPAC3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(F)cc(F)c3)cc2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H21F3N4O4/c28-19-5-7-22(8-6-19)32-27(38)24-14-23(18-11-20(29)13-21(30)12-18)33-34(24)15-16-1-3-17(4-2-16)26(37)31-10-9-25(35)36/h1-8,11-14H,9-10,15H2,(H,31,37)(H,32,38)(H,35,36)
InChIKeyAVUMEXIJAWRLRM-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.47
Rot. Bonds9

About 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 11497317) has the molecular formula C27H21F3N4O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID11497317
Molecular FormulaC27H21F3N4O4
Molecular Weight522.48 g/mol
Exact Mass522.15
IUPAC Name3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(F)cc(F)c3)cc2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H21F3N4O4/c28-19-5-7-22(8-6-19)32-27(38)24-14-23(18-11-20(29)13-21(30)12-18)33-34(24)15-16-1-3-17(4-2-16)26(37)31-10-9-25(35)36/h1-8,11-14H,9-10,15H2,(H,31,37)(H,32,38)(H,35,36)
InChIKeyAVUMEXIJAWRLRM-UHFFFAOYSA-N
XLogP4.47
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11685444
3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
CID 166202136
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11541331
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930188
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 143178148
3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
CID 91871484
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108802578
3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid
CID 119222875
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 11497317) is 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(F)cc(F)c3)cc2C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is AVUMEXIJAWRLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4/c28-19-5-7-22(8-6-19)32-27(38)24-14-23(18-11-20(29)13-21(30)12-18)33-34(24)15-16-1-3-17(4-2-16)26(37)31-10-9-25(35)36/h1-8,11-14H,9-10,15H2,(H,31,37)(H,32,38)(H,35,36).
What are the key properties of 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 522.48 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11497317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).