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

C27H26ClF2N5O2 — CID 171601274

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

4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171601274) has the molecular formula C27H26ClF2N5O2 and a molecular weight of 525.99 g/mol. Its IUPAC name is 4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
• PubChem CID: 171601274
• Molecular Formula: C27H26ClF2N5O2
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
• SMILES: CC(C)C(=O)N1CC[C@@H](Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2F)[C@@H](F)C1
• InChI: InChI=1S/C27H26ClF2N5O2/c1-17(2)27(37)34-11-10-20(23(30)16-34)15-35-24(21(28)14-32-35)26(36)33-25-22(29)12-19(13-31-25)9-8-18-6-4-3-5-7-18/h3-7,12-14,17,20,23H,10-11,15-16H2,1-2H3,(H,31,33,36)/t20-,23-/m0/s1
• InChIKey: VMHKOFXURGOAFJ-REWPJTCUSA-N
• XLogP: 4.57
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	4.57
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-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?

The IUPAC name of 4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 171601274) is 4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is CC(C)C(=O)N1CC[C@@H](Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2F)[C@@H](F)C1.

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

The InChIKey is VMHKOFXURGOAFJ-REWPJTCUSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2/c1-17(2)27(37)34-11-10-20(23(30)16-34)15-35-24(21(28)14-32-35)26(36)33-25-22(29)12-19(13-31-25)9-8-18-6-4-3-5-7-18/h3-7,12-14,17,20,23H,10-11,15-16H2,1-2H3,(H,31,33,36)/t20-,23-/m0/s1.

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

4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 525.99 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[[(3R,4S)-3-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).