4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide

C28H25F3N6O — CID 51038498

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H25F3N6O/c1-17(2)35-27-32-13-20(14-33-27)6-8-21-9-22(7-5-18(21)3)26(38)36-24-10-23(28(29,30)31)11-25(12-24)37-15-19(4)34-16-37/h5,7,9-17H,1-4H3,(H,36,38)(H,32,33,35)
InChIKeyFXYAYKHUOYATRN-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.77
Rot. Bonds5

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide (PubChem CID 51038498) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide
PubChem CID51038498
Molecular FormulaC28H25F3N6O
Molecular Weight518.54 g/mol
Exact Mass518.20
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H25F3N6O/c1-17(2)35-27-32-13-20(14-33-27)6-8-21-9-22(7-5-18(21)3)26(38)36-24-10-23(28(29,30)31)11-25(12-24)37-15-19(4)34-16-37/h5,7,9-17H,1-4H3,(H,36,38)(H,32,33,35)
InChIKeyFXYAYKHUOYATRN-UHFFFAOYSA-N
XLogP5.77
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide (CID 51038498) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The InChIKey is FXYAYKHUOYATRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-17(2)35-27-32-13-20(14-33-27)6-8-21-9-22(7-5-18(21)3)26(38)36-24-10-23(28(29,30)31)11-25(12-24)37-15-19(4)34-16-37/h5,7,9-17H,1-4H3,(H,36,38)(H,32,33,35).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide has a molecular weight of 518.54 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]benzamide is sourced from PubChem (CID 51038498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).