2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone

C24H23FN6O2 — CID 53316728

IUPAC2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone
SMILESCOc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23FN6O2/c1-16-14-29(15-26-16)20-9-6-18(13-21(20)33-2)23-27-28-24-30(10-3-11-31(23)24)22(32)12-17-4-7-19(25)8-5-17/h4-9,13-15H,3,10-12H2,1-2H3
InChIKeyRNMKYAMNISOSLR-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.57
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone

2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone (PubChem CID 53316728) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone
PubChem CID53316728
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone
SMILESCOc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23FN6O2/c1-16-14-29(15-26-16)20-9-6-18(13-21(20)33-2)23-27-28-24-30(10-3-11-31(23)24)22(32)12-17-4-7-19(25)8-5-17/h4-9,13-15H,3,10-12H2,1-2H3
InChIKeyRNMKYAMNISOSLR-UHFFFAOYSA-N
XLogP3.57
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone (CID 53316728) is 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone is COc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone?
The InChIKey is RNMKYAMNISOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-16-14-29(15-26-16)20-9-6-18(13-21(20)33-2)23-27-28-24-30(10-3-11-31(23)24)22(32)12-17-4-7-19(25)8-5-17/h4-9,13-15H,3,10-12H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone?
2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone has a molecular weight of 446.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone is sourced from PubChem (CID 53316728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).