2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid

C25H24FN5O4 — CID 21018331

IUPAC2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)c2ccc(N3CCC(O)CC3)c(C#N)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C25H24FN5O4/c1-16-22(14-28-31(16)19-4-2-18(26)3-5-19)25(35)30(15-24(33)34)20-6-7-23(17(12-20)13-27)29-10-8-21(32)9-11-29/h2-7,12,14,21,32H,8-11,15H2,1H3,(H,33,34)
InChIKeyVUDHBKAEGJCHRB-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.88
Rot. Bonds6

About 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid

2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid (PubChem CID 21018331) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid
PubChem CID21018331
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)c2ccc(N3CCC(O)CC3)c(C#N)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C25H24FN5O4/c1-16-22(14-28-31(16)19-4-2-18(26)3-5-19)25(35)30(15-24(33)34)20-6-7-23(17(12-20)13-27)29-10-8-21(32)9-11-29/h2-7,12,14,21,32H,8-11,15H2,1H3,(H,33,34)
InChIKeyVUDHBKAEGJCHRB-UHFFFAOYSA-N
XLogP2.88
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid?
The IUPAC name of 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid (CID 21018331) is 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid.
What is the SMILES notation for 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid?
The canonical SMILES for 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid is Cc1c(C(=O)N(CC(=O)O)c2ccc(N3CCC(O)CC3)c(C#N)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid?
The InChIKey is VUDHBKAEGJCHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-16-22(14-28-31(16)19-4-2-18(26)3-5-19)25(35)30(15-24(33)34)20-6-7-23(17(12-20)13-27)29-10-8-21(32)9-11-29/h2-7,12,14,21,32H,8-11,15H2,1H3,(H,33,34).
What are the key properties of 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid?
2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid has a molecular weight of 477.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid is sourced from PubChem (CID 21018331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).