1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole

C24H25F3N8O — CID 90386574

IUPAC1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
SMILESCc1nc(C2CCOCC2)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C24H25F3N8O/c1-14-28-22(15-7-9-36-10-8-15)35(32-14)20-11-19(30-23(31-20)24(25,26)27)34-12-16(13-34)21-29-17-5-3-4-6-18(17)33(21)2/h3-6,11,15-16H,7-10,12-13H2,1-2H3
InChIKeyOQJVLFORMZFLFY-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.77
Rot. Bonds4

About 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole

1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole (PubChem CID 90386574) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
PubChem CID90386574
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
SMILESCc1nc(C2CCOCC2)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C24H25F3N8O/c1-14-28-22(15-7-9-36-10-8-15)35(32-14)20-11-19(30-23(31-20)24(25,26)27)34-12-16(13-34)21-29-17-5-3-4-6-18(17)33(21)2/h3-6,11,15-16H,7-10,12-13H2,1-2H3
InChIKeyOQJVLFORMZFLFY-UHFFFAOYSA-N
XLogP3.77
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole with MolForge

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Related Compounds

2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 71549547
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 90386717
2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 71549409
(S)-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 74767416
2-[1-[6-[5-[(2,6-difluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 122444146
cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 118413277
(R)-cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 74767415
1-methyl-2-[1-[2-methyl-6-(5-methyltriazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
CID 89493662
2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-2-yl]butanoic acid
CID 122444260
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole
CID 71550519
4-methyl-1-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-one
CID 74762791
2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole
CID 89493659

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole?
The IUPAC name of 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole (CID 90386574) is 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole?
The canonical SMILES for 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole is Cc1nc(C2CCOCC2)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C(F)(F)F)n2)n1.
What is the InChIKey of 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole?
The InChIKey is OQJVLFORMZFLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-14-28-22(15-7-9-36-10-8-15)35(32-14)20-11-19(30-23(31-20)24(25,26)27)34-12-16(13-34)21-29-17-5-3-4-6-18(17)33(21)2/h3-6,11,15-16H,7-10,12-13H2,1-2H3.
What are the key properties of 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole?
1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole has a molecular weight of 498.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole is sourced from PubChem (CID 90386574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).