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

C28H28ClF2N5O2 — CID 171601398

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

4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171601398) has the molecular formula C28H28ClF2N5O2 and a molecular weight of 540.01 g/mol. Its IUPAC name is 4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
• PubChem CID: 171601398
• Molecular Formula: C28H28ClF2N5O2
• Molecular Weight: 540.01 g/mol
• Exact Mass: 539.19
• IUPAC Name: 4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1CC1CCN(C(=O)C(C)C)CC1(F)F
• InChI: InChI=1S/C28H28ClF2N5O2/c1-18(2)27(38)35-12-11-22(28(30,31)17-35)16-36-24(23(29)15-33-36)26(37)34-25-19(3)13-21(14-32-25)10-9-20-7-5-4-6-8-20/h4-8,13-15,18,22H,11-12,16-17H2,1-3H3,(H,32,34,37)
• InChIKey: FTLLXGWRUJDNQI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.01
LogP ≤ 5	5.03
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-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?

The IUPAC name of 4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 171601398) is 4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1CC1CCN(C(=O)C(C)C)CC1(F)F.

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

The InChIKey is FTLLXGWRUJDNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O2/c1-18(2)27(38)35-12-11-22(28(30,31)17-35)16-36-24(23(29)15-33-36)26(37)34-25-19(3)13-21(14-32-25)10-9-20-7-5-4-6-8-20/h4-8,13-15,18,22H,11-12,16-17H2,1-3H3,(H,32,34,37).

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

4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 540.01 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).