N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride

C25H18Cl2F3N5O2 — CID 160860559

About N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride

N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride (PubChem CID 160860559) has the molecular formula C25H18Cl2F3N5O2 and a molecular weight of 548.35 g/mol. Its IUPAC name is N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride.

Molecular Properties

• Compound Name: N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride
• PubChem CID: 160860559
• Molecular Formula: C25H18Cl2F3N5O2
• Molecular Weight: 548.35 g/mol
• Exact Mass: 547.08
• IUPAC Name: N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride
• SMILES: Cc1cnccc1C(=O)Cl.Cc1cnccc1C(=O)Nc1cnc(-c2cc(C(F)(F)F)ccc2Cl)cn1
• InChI: InChI=1S/C18H12ClF3N4O.C7H6ClNO/c1-10-7-23-5-4-12(10)17(27)26-16-9-24-15(8-25-16)13-6-11(18(20,21)22)2-3-14(13)19;1-5-4-9-3-2-6(5)7(8)10/h2-9H,1H3,(H,25,26,27);2-4H,1H3
• InChIKey: SKKPTBQJSUCPPV-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.35
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride?

The IUPAC name of N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride (CID 160860559) is N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride.

What is the SMILES notation for N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride?

The canonical SMILES for N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride is Cc1cnccc1C(=O)Cl.Cc1cnccc1C(=O)Nc1cnc(-c2cc(C(F)(F)F)ccc2Cl)cn1.

What is the InChIKey of N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride?

The InChIKey is SKKPTBQJSUCPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O.C7H6ClNO/c1-10-7-23-5-4-12(10)17(27)26-16-9-24-15(8-25-16)13-6-11(18(20,21)22)2-3-14(13)19;1-5-4-9-3-2-6(5)7(8)10/h2-9H,1H3,(H,25,26,27);2-4H,1H3.

What are the key properties of N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride?

N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride has a molecular weight of 548.35 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;3-methylpyridine-4-carbonyl chloride is sourced from PubChem (CID 160860559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).