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

C28H33FN4O5 — CID 140912114

IUPAC(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O5/c1-37-24-7-6-8-25(38-2)27(24)23-18-22(31-33(23)21-11-9-19(29)10-12-21)28(36)30-20(17-26(34)35)13-16-32-14-4-3-5-15-32/h6-12,18,20H,3-5,13-17H2,1-2H3,(H,30,36)(H,34,35)/t20-/m0/s1
InChIKeyQNBCBBBTGPZVSI-FQEVSTJZSA-N
MW524.59 g/mol
LogP4.14
Rot. Bonds11

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

(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid (PubChem CID 140912114) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid
PubChem CID140912114
Molecular FormulaC28H33FN4O5
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O5/c1-37-24-7-6-8-25(38-2)27(24)23-18-22(31-33(23)21-11-9-19(29)10-12-21)28(36)30-20(17-26(34)35)13-16-32-14-4-3-5-15-32/h6-12,18,20H,3-5,13-17H2,1-2H3,(H,30,36)(H,34,35)/t20-/m0/s1
InChIKeyQNBCBBBTGPZVSI-FQEVSTJZSA-N
XLogP4.14
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-piperidin-1-ylpentanoic acid?
The IUPAC name of (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid (CID 140912114) is (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid.
What is the SMILES notation for (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid?
The canonical SMILES for (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)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-piperidin-1-ylpentanoic acid?
The InChIKey is QNBCBBBTGPZVSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-37-24-7-6-8-25(38-2)27(24)23-18-22(31-33(23)21-11-9-19(29)10-12-21)28(36)30-20(17-26(34)35)13-16-32-14-4-3-5-15-32/h6-12,18,20H,3-5,13-17H2,1-2H3,(H,30,36)(H,34,35)/t20-/m0/s1.
What are the key properties of (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid?
(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-piperidin-1-ylpentanoic acid has a molecular weight of 524.59 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-piperidin-1-ylpentanoic acid is sourced from PubChem (CID 140912114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).