3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one

C18H14F2N4O4 — CID 136792285

IUPAC3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ncnn3[C@H](c3ccc(OC(F)F)cc3)C2)c(=O)o1
InChIInChI=1S/C18H14F2N4O4/c1-9-6-14(25)15(16(26)27-9)12-7-13(24-18(23-12)21-8-22-24)10-2-4-11(5-3-10)28-17(19)20/h2-6,8,13,17,25H,7H2,1H3/t13-/m0/s1
InChIKeyXJXOSYSZHONSFB-ZDUSSCGKSA-N
MW388.33 g/mol
LogP2.96
Rot. Bonds4

About 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one

3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136792285) has the molecular formula C18H14F2N4O4 and a molecular weight of 388.33 g/mol. Its IUPAC name is 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136792285
Molecular FormulaC18H14F2N4O4
Molecular Weight388.33 g/mol
Exact Mass388.10
IUPAC Name3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ncnn3[C@H](c3ccc(OC(F)F)cc3)C2)c(=O)o1
InChIInChI=1S/C18H14F2N4O4/c1-9-6-14(25)15(16(26)27-9)12-7-13(24-18(23-12)21-8-22-24)10-2-4-11(5-3-10)28-17(19)20/h2-6,8,13,17,25H,7H2,1H3/t13-/m0/s1
InChIKeyXJXOSYSZHONSFB-ZDUSSCGKSA-N
XLogP2.96
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 136792285) is 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3ncnn3[C@H](c3ccc(OC(F)F)cc3)C2)c(=O)o1.
What is the InChIKey of 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is XJXOSYSZHONSFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H14F2N4O4/c1-9-6-14(25)15(16(26)27-9)12-7-13(24-18(23-12)21-8-22-24)10-2-4-11(5-3-10)28-17(19)20/h2-6,8,13,17,25H,7H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 388.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136792285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).