4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide

C27H27ClFN5O2 — CID 174239169

About 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide

4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide (PubChem CID 174239169) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 174239169
• Molecular Formula: C27H27ClFN5O2
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.18
• IUPAC Name: 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide
• SMILES: CC(C)C(=O)N1CCCC(Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2F)C1
• InChI: InChI=1S/C27H27ClFN5O2/c1-18(2)27(36)33-12-6-9-21(16-33)17-34-24(22(28)15-31-34)26(35)32-25-23(29)13-20(14-30-25)11-10-19-7-4-3-5-8-19/h3-5,7-8,13-15,18,21H,6,9,12,16-17H2,1-2H3,(H,30,32,35)
• InChIKey: OMXRZVBJGKMZOX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide (CID 174239169) is 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide is CC(C)C(=O)N1CCCC(Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2F)C1.

What is the InChIKey of 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is OMXRZVBJGKMZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-18(2)27(36)33-12-6-9-21(16-33)17-34-24(22(28)15-31-34)26(35)32-25-23(29)13-20(14-30-25)11-10-19-7-4-3-5-8-19/h3-5,7-8,13-15,18,21H,6,9,12,16-17H2,1-2H3,(H,30,32,35).

What are the key properties of 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide?

4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 174239169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).