PJGIZSKNZNTQMF-UHFFFAOYSA-N

C₂₅H₁₉F₃N₆O — CID 51038499

About PJGIZSKNZNTQMF-UHFFFAOYSA-N

PJGIZSKNZNTQMF-UHFFFAOYSA-N (PubChem CID 51038499) has the molecular formula C₂₅H₁₉F₃N₆O and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: PJGIZSKNZNTQMF-UHFFFAOYSA-N
• PubChem CID: 51038499
• Molecular Formula: C₂₅H₁₉F₃N₆O
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.16
• IUPAC Name: 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31)
• InChIKey: PJGIZSKNZNTQMF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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 PJGIZSKNZNTQMF-UHFFFAOYSA-N?

The IUPAC name of PJGIZSKNZNTQMF-UHFFFAOYSA-N (CID 51038499) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for PJGIZSKNZNTQMF-UHFFFAOYSA-N?

The canonical SMILES for PJGIZSKNZNTQMF-UHFFFAOYSA-N is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of PJGIZSKNZNTQMF-UHFFFAOYSA-N?

The InChIKey is PJGIZSKNZNTQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31).

What are the key properties of PJGIZSKNZNTQMF-UHFFFAOYSA-N?

PJGIZSKNZNTQMF-UHFFFAOYSA-N has a molecular weight of 476.46 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for PJGIZSKNZNTQMF-UHFFFAOYSA-N is sourced from PubChem (CID 51038499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51038499 — identifiers, structure, computed properties (public domain)

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