1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one

C23H25FN4O2 — CID 7370361

IUPAC1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
SMILESCOc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)CC(C)C)cc1
InChIInChI=1S/C23H25FN4O2/c1-15(2)12-22(29)27-20(16-6-10-19(30-3)11-7-16)13-21(28-23(27)25-14-26-28)17-4-8-18(24)9-5-17/h4-11,14-15,20-21H,12-13H2,1-3H3/t20-,21+/m0/s1
InChIKeyDCDZGOLVCLLEFF-LEWJYISDSA-N
MW408.48 g/mol
LogP4.54
Rot. Bonds5

About 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one

1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one (PubChem CID 7370361) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
PubChem CID7370361
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
SMILESCOc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)CC(C)C)cc1
InChIInChI=1S/C23H25FN4O2/c1-15(2)12-22(29)27-20(16-6-10-19(30-3)11-7-16)13-21(28-23(27)25-14-26-28)17-4-8-18(24)9-5-17/h4-11,14-15,20-21H,12-13H2,1-3H3/t20-,21+/m0/s1
InChIKeyDCDZGOLVCLLEFF-LEWJYISDSA-N
XLogP4.54
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 6501200
1-[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370735
1-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
CID 6501243
1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
CID 7370550
1-[(5S,7R)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7337693
1-[(5R,7S)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7337694
1-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370457
3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 7369333
1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370678
1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370387
1-[(5R,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370707
1-[7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 6501219

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one (CID 7370361) is 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one is COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(=O)CC(C)C)cc1.
What is the InChIKey of 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one?
The InChIKey is DCDZGOLVCLLEFF-LEWJYISDSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-15(2)12-22(29)27-20(16-6-10-19(30-3)11-7-16)13-21(28-23(27)25-14-26-28)17-4-8-18(24)9-5-17/h4-11,14-15,20-21H,12-13H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one?
1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one has a molecular weight of 408.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 7370361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).