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

C29H28FN3O5 — CID 127051222

IUPAC(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O5/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/h3-10,12-13,15-16,18,21H,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1
InChIKeyBKIKIBZQDFIDCV-NRFANRHFSA-N
MW517.56 g/mol
LogP4.90
Rot. Bonds11

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

(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 127051222) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID127051222
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC Name(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O5/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/h3-10,12-13,15-16,18,21H,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1
InChIKeyBKIKIBZQDFIDCV-NRFANRHFSA-N
XLogP4.90
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid (CID 127051222) is (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic 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)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is BKIKIBZQDFIDCV-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28FN3O5/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/h3-10,12-13,15-16,18,21H,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1.
What are the key properties of (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid?
(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 517.56 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 127051222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).