N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide

C23H17ClF4N6O — CID 158346684

About N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide

N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 158346684) has the molecular formula C23H17ClF4N6O and a molecular weight of 504.88 g/mol. Its IUPAC name is N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
• PubChem CID: 158346684
• Molecular Formula: C23H17ClF4N6O
• Molecular Weight: 504.88 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
• SMILES: Cn1cnc(Cc2ncc(-c3ccc(CC(=O)Nc4cnc(Cl)c(C(F)(F)F)c4)c(F)c3)cn2)c1
• InChI: InChI=1S/C23H17ClF4N6O/c1-34-11-17(32-12-34)7-20-29-8-15(9-30-20)13-2-3-14(19(25)4-13)5-21(35)33-16-6-18(23(26,27)28)22(24)31-10-16/h2-4,6,8-12H,5,7H2,1H3,(H,33,35)
• InChIKey: GRUVPNDMXBDXFI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.88
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The IUPAC name of N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide (CID 158346684) is N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The canonical SMILES for N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide is Cn1cnc(Cc2ncc(-c3ccc(CC(=O)Nc4cnc(Cl)c(C(F)(F)F)c4)c(F)c3)cn2)c1.

What is the InChIKey of N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The InChIKey is GRUVPNDMXBDXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O/c1-34-11-17(32-12-34)7-20-29-8-15(9-30-20)13-2-3-14(19(25)4-13)5-21(35)33-16-6-18(23(26,27)28)22(24)31-10-16/h2-4,6,8-12H,5,7H2,1H3,(H,33,35).

What are the key properties of N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 504.88 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 158346684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).