5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one

C22H15ClFN7O — CID 156821369

IUPAC5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
SMILESNc1nc(-c2ccccc2)c(-c2ccc(=O)[nH]c2)c2nc(Cc3ncc(F)cc3Cl)nn12
InChIInChI=1S/C22H15ClFN7O/c23-15-8-14(24)11-26-16(15)9-17-28-21-19(13-6-7-18(32)27-10-13)20(12-4-2-1-3-5-12)29-22(25)31(21)30-17/h1-8,10-11H,9H2,(H2,25,29)(H,27,32)
InChIKeyPDXSPZPOZMTADI-UHFFFAOYSA-N
MW447.86 g/mol
LogP3.51
Rot. Bonds4

About 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one

5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one (PubChem CID 156821369) has the molecular formula C22H15ClFN7O and a molecular weight of 447.86 g/mol. Its IUPAC name is 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
PubChem CID156821369
Molecular FormulaC22H15ClFN7O
Molecular Weight447.86 g/mol
Exact Mass447.10
IUPAC Name5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
SMILESNc1nc(-c2ccccc2)c(-c2ccc(=O)[nH]c2)c2nc(Cc3ncc(F)cc3Cl)nn12
InChIInChI=1S/C22H15ClFN7O/c23-15-8-14(24)11-26-16(15)9-17-28-21-19(13-6-7-18(32)27-10-13)20(12-4-2-1-3-5-12)29-22(25)31(21)30-17/h1-8,10-11H,9H2,(H2,25,29)(H,27,32)
InChIKeyPDXSPZPOZMTADI-UHFFFAOYSA-N
XLogP3.51
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one (CID 156821369) is 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one is Nc1nc(-c2ccccc2)c(-c2ccc(=O)[nH]c2)c2nc(Cc3ncc(F)cc3Cl)nn12.
What is the InChIKey of 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one?
The InChIKey is PDXSPZPOZMTADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN7O/c23-15-8-14(24)11-26-16(15)9-17-28-21-19(13-6-7-18(32)27-10-13)20(12-4-2-1-3-5-12)29-22(25)31(21)30-17/h1-8,10-11H,9H2,(H2,25,29)(H,27,32).
What are the key properties of 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one?
5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one has a molecular weight of 447.86 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one is sourced from PubChem (CID 156821369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).