N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C32H32F3N5O3 — CID 163255657

About N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255657) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 163255657
• Molecular Formula: C32H32F3N5O3
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: CC(=O)N1CCCC(C#Cc2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)C1
• InChI: InChI=1S/C32H32F3N5O3/c1-21-5-7-26(38-31(42)24-9-10-36-30(17-24)32(33,34)35)18-27(21)25-16-29(39-12-14-43-15-13-39)28(37-19-25)8-6-23-4-3-11-40(20-23)22(2)41/h5,7,9-10,16-19,23H,3-4,11-15,20H2,1-2H3,(H,38,42)
• InChIKey: IGQDREKIAGQKJF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255657) is N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)N1CCCC(C#Cc2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)C1.

What is the InChIKey of N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is IGQDREKIAGQKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-21-5-7-26(38-31(42)24-9-10-36-30(17-24)32(33,34)35)18-27(21)25-16-29(39-12-14-43-15-13-39)28(37-19-25)8-6-23-4-3-11-40(20-23)22(2)41/h5,7,9-10,16-19,23H,3-4,11-15,20H2,1-2H3,(H,38,42).

What are the key properties of N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).