(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid

C29H34FN3O5 — CID 127051280

IUPAC(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O5/c1-37-25-9-6-10-26(38-2)28(25)24-18-23(32-33(24)22-15-12-20(30)13-16-22)29(36)31-21(17-27(34)35)14-11-19-7-4-3-5-8-19/h6,9-10,12-13,15-16,18-19,21H,3-5,7-8,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1
InChIKeyCPULTTQFADDSLA-NRFANRHFSA-N
MW523.61 g/mol
LogP5.63
Rot. Bonds11

About (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid

(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 127051280) has the molecular formula C29H34FN3O5 and a molecular weight of 523.61 g/mol. Its IUPAC name is (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID127051280
Molecular FormulaC29H34FN3O5
Molecular Weight523.61 g/mol
Exact Mass523.25
IUPAC Name(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O5/c1-37-25-9-6-10-26(38-2)28(25)24-18-23(32-33(24)22-15-12-20(30)13-16-22)29(36)31-21(17-27(34)35)14-11-19-7-4-3-5-8-19/h6,9-10,12-13,15-16,18-19,21H,3-5,7-8,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1
InChIKeyCPULTTQFADDSLA-NRFANRHFSA-N
XLogP5.63
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid (CID 127051280) is (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1.
What is the InChIKey of (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is CPULTTQFADDSLA-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34FN3O5/c1-37-25-9-6-10-26(38-2)28(25)24-18-23(32-33(24)22-15-12-20(30)13-16-22)29(36)31-21(17-27(34)35)14-11-19-7-4-3-5-8-19/h6,9-10,12-13,15-16,18-19,21H,3-5,7-8,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1.
What are the key properties of (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 523.61 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 127051280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).