[2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

C24H19F4N5O — CID 123537551

About [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

[2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123537551) has the molecular formula C24H19F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 123537551
• Molecular Formula: C24H19F4N5O
• Molecular Weight: 469.44 g/mol
• Exact Mass: 469.15
• IUPAC Name: [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
• SMILES: C#CC1C(Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccc(F)cc1-c1ncccn1
• InChI: InChI=1S/C24H19F4N5O/c1-2-20-19(32-21-9-6-15(14-31-21)24(26,27)28)5-3-12-33(20)23(34)17-8-7-16(25)13-18(17)22-29-10-4-11-30-22/h1,4,6-11,13-14,19-20H,3,5,12H2,(H,31,32)
• InChIKey: ZJEZECKMTZDJNZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.44
LogP ≤ 5	4.41
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 [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 123537551) is [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is C#CC1C(Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccc(F)cc1-c1ncccn1.

What is the InChIKey of [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The InChIKey is ZJEZECKMTZDJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O/c1-2-20-19(32-21-9-6-15(14-31-21)24(26,27)28)5-3-12-33(20)23(34)17-8-7-16(25)13-18(17)22-29-10-4-11-30-22/h1,4,6-11,13-14,19-20H,3,5,12H2,(H,31,32).

What are the key properties of [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

[2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 469.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethynyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123537551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).