1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

C26H24ClF2N5O2 — CID 171601233

IUPAC1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCC(=O)N1CCC(Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C(F)(F)C1
InChIInChI=1S/C26H24ClF2N5O2/c1-17-12-20(9-8-19-6-4-3-5-7-19)13-30-24(17)32-25(36)23-22(27)14-31-34(23)15-21-10-11-33(18(2)35)16-26(21,28)29/h3-7,12-14,21H,10-11,15-16H2,1-2H3,(H,30,32,36)
InChIKeyQZJXADFOEJXDMH-UHFFFAOYSA-N
MW511.96 g/mol
LogP4.40
Rot. Bonds4

About 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171601233) has the molecular formula C26H24ClF2N5O2 and a molecular weight of 511.96 g/mol. Its IUPAC name is 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
PubChem CID171601233
Molecular FormulaC26H24ClF2N5O2
Molecular Weight511.96 g/mol
Exact Mass511.16
IUPAC Name1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCC(=O)N1CCC(Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C(F)(F)C1
InChIInChI=1S/C26H24ClF2N5O2/c1-17-12-20(9-8-19-6-4-3-5-7-19)13-30-24(17)32-25(36)23-22(27)14-31-34(23)15-21-10-11-33(18(2)35)16-26(21,28)29/h3-7,12-14,21H,10-11,15-16H2,1-2H3,(H,30,32,36)
InChIKeyQZJXADFOEJXDMH-UHFFFAOYSA-N
XLogP4.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 171601233) is 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is CC(=O)N1CCC(Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C(F)(F)C1.
What is the InChIKey of 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is QZJXADFOEJXDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2/c1-17-12-20(9-8-19-6-4-3-5-7-19)13-30-24(17)32-25(36)23-22(27)14-31-34(23)15-21-10-11-33(18(2)35)16-26(21,28)29/h3-7,12-14,21H,10-11,15-16H2,1-2H3,(H,30,32,36).
What are the key properties of 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 511.96 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).