2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

C25H23FN8 — CID 71549265

IUPAC2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2-c2ccccc2F)n1
InChIInChI=1S/C25H23FN8/c1-15-27-22(33-13-17(14-33)24-30-20-10-6-7-11-21(20)32(24)3)12-23(28-15)34-25(29-16(2)31-34)18-8-4-5-9-19(18)26/h4-12,17H,13-14H2,1-3H3
InChIKeyWSCCUZFQVFVRJW-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.97
Rot. Bonds4

About 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71549265) has the molecular formula C25H23FN8 and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71549265
Molecular FormulaC25H23FN8
Molecular Weight454.51 g/mol
Exact Mass454.20
IUPAC Name2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2-c2ccccc2F)n1
InChIInChI=1S/C25H23FN8/c1-15-27-22(33-13-17(14-33)24-30-20-10-6-7-11-21(20)32(24)3)12-23(28-15)34-25(29-16(2)31-34)18-8-4-5-9-19(18)26/h4-12,17H,13-14H2,1-3H3
InChIKeyWSCCUZFQVFVRJW-UHFFFAOYSA-N
XLogP3.97
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71549265) is 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2-c2ccccc2F)n1.
What is the InChIKey of 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is WSCCUZFQVFVRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8/c1-15-27-22(33-13-17(14-33)24-30-20-10-6-7-11-21(20)32(24)3)12-23(28-15)34-25(29-16(2)31-34)18-8-4-5-9-19(18)26/h4-12,17H,13-14H2,1-3H3.
What are the key properties of 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 454.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[5-(2-fluorophenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71549265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).