(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

C26H27F4N3O5 — CID 71257911

IUPAC(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)C(C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C(F)(F)F)nn1-c1ccccc1F
InChIInChI=1S/C26H27F4N3O5/c1-15(2)25(3,37)14-38-22-12-20(32-33(22)21-11-7-6-10-18(21)27)24(36)31-19(13-23(34)35)16-8-4-5-9-17(16)26(28,29)30/h4-12,15,19,37H,13-14H2,1-3H3,(H,31,36)(H,34,35)/t19-,25?/m0/s1
InChIKeyWDWMAISYGGROMQ-UBDBMELISA-N
MW537.51 g/mol
LogP4.76
Rot. Bonds10

About (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 71257911) has the molecular formula C26H27F4N3O5 and a molecular weight of 537.51 g/mol. Its IUPAC name is (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID71257911
Molecular FormulaC26H27F4N3O5
Molecular Weight537.51 g/mol
Exact Mass537.19
IUPAC Name(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)C(C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C(F)(F)F)nn1-c1ccccc1F
InChIInChI=1S/C26H27F4N3O5/c1-15(2)25(3,37)14-38-22-12-20(32-33(22)21-11-7-6-10-18(21)27)24(36)31-19(13-23(34)35)16-8-4-5-9-17(16)26(28,29)30/h4-12,15,19,37H,13-14H2,1-3H3,(H,31,36)(H,34,35)/t19-,25?/m0/s1
InChIKeyWDWMAISYGGROMQ-UBDBMELISA-N
XLogP4.76
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 71257911) is (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is CC(C)C(C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C(F)(F)F)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is WDWMAISYGGROMQ-UBDBMELISA-N. The full InChI is InChI=1S/C26H27F4N3O5/c1-15(2)25(3,37)14-38-22-12-20(32-33(22)21-11-7-6-10-18(21)27)24(36)31-19(13-23(34)35)16-8-4-5-9-17(16)26(28,29)30/h4-12,15,19,37H,13-14H2,1-3H3,(H,31,36)(H,34,35)/t19-,25?/m0/s1.
What are the key properties of (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 537.51 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 71257911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).