5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C21H18F4N6O3 — CID 156863982

IUPAC5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)cc(CO)n1
InChIInChI=1S/C21H18F4N6O3/c1-34-15-9-12(8-14(10-32)27-15)16-17(11-2-4-13(22)5-3-11)28-19(26)31-18(16)29-30(20(31)33)7-6-21(23,24)25/h2-5,8-9,32H,6-7,10H2,1H3,(H2,26,28)
InChIKeyVDAAJEBMFXOZPN-UHFFFAOYSA-N
MW478.41 g/mol
LogP2.79
Rot. Bonds6

About 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863982) has the molecular formula C21H18F4N6O3 and a molecular weight of 478.41 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863982
Molecular FormulaC21H18F4N6O3
Molecular Weight478.41 g/mol
Exact Mass478.14
IUPAC Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)cc(CO)n1
InChIInChI=1S/C21H18F4N6O3/c1-34-15-9-12(8-14(10-32)27-15)16-17(11-2-4-13(22)5-3-11)28-19(26)31-18(16)29-30(20(31)33)7-6-21(23,24)25/h2-5,8-9,32H,6-7,10H2,1H3,(H2,26,28)
InChIKeyVDAAJEBMFXOZPN-UHFFFAOYSA-N
XLogP2.79
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863982) is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VDAAJEBMFXOZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O3/c1-34-15-9-12(8-14(10-32)27-15)16-17(11-2-4-13(22)5-3-11)28-19(26)31-18(16)29-30(20(31)33)7-6-21(23,24)25/h2-5,8-9,32H,6-7,10H2,1H3,(H2,26,28).
What are the key properties of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 478.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).