5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

C23H17ClFN7O — CID 146490905

IUPAC5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2c(-c3cccc(Cl)c3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
InChIInChI=1S/C23H17ClFN7O/c1-31-12-14(7-8-19(31)33)20-21(13-4-2-5-15(24)10-13)29-23(26)32-22(20)28-18(30-32)11-17-16(25)6-3-9-27-17/h2-10,12H,11H2,1H3,(H2,26,29)
InChIKeyFYYYTBJDBREAOI-UHFFFAOYSA-N
MW461.89 g/mol
LogP3.52
Rot. Bonds4

About 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (PubChem CID 146490905) has the molecular formula C23H17ClFN7O and a molecular weight of 461.89 g/mol. Its IUPAC name is 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
PubChem CID146490905
Molecular FormulaC23H17ClFN7O
Molecular Weight461.89 g/mol
Exact Mass461.12
IUPAC Name5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2c(-c3cccc(Cl)c3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
InChIInChI=1S/C23H17ClFN7O/c1-31-12-14(7-8-19(31)33)20-21(13-4-2-5-15(24)10-13)29-23(26)32-22(20)28-18(30-32)11-17-16(25)6-3-9-27-17/h2-10,12H,11H2,1H3,(H2,26,29)
InChIKeyFYYYTBJDBREAOI-UHFFFAOYSA-N
XLogP3.52
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (CID 146490905) is 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is Cn1cc(-c2c(-c3cccc(Cl)c3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O.
What is the InChIKey of 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The InChIKey is FYYYTBJDBREAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O/c1-31-12-14(7-8-19(31)33)20-21(13-4-2-5-15(24)10-13)29-23(26)32-22(20)28-18(30-32)11-17-16(25)6-3-9-27-17/h2-10,12H,11H2,1H3,(H2,26,29).
What are the key properties of 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one has a molecular weight of 461.89 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-7-(3-chlorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 146490905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).