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

C28H27ClFN5O2 — CID 171601434

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

4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171601434) has the molecular formula C28H27ClFN5O2 and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
• PubChem CID: 171601434
• Molecular Formula: C28H27ClFN5O2
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.18
• IUPAC Name: 4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
• SMILES: O=C(Nc1ncc(C#Cc2ccccc2)cc1F)c1c(Cl)cnn1CCC1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C28H27ClFN5O2/c29-23-18-32-35(15-12-20-10-13-34(14-11-20)28(37)22-8-9-22)25(23)27(36)33-26-24(30)16-21(17-31-26)7-6-19-4-2-1-3-5-19/h1-5,16-18,20,22H,8-15H2,(H,31,33,36)
• InChIKey: HGBQVAVMYOOFGW-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	4.76
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-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?

The IUPAC name of 4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 171601434) is 4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is O=C(Nc1ncc(C#Cc2ccccc2)cc1F)c1c(Cl)cnn1CCC1CCN(C(=O)C2CC2)CC1.

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

The InChIKey is HGBQVAVMYOOFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c29-23-18-32-35(15-12-20-10-13-34(14-11-20)28(37)22-8-9-22)25(23)27(36)33-26-24(30)16-21(17-31-26)7-6-19-4-2-1-3-5-19/h1-5,16-18,20,22H,8-15H2,(H,31,33,36).

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

4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 520.01 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).