methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate

C25H19ClFN7O3 — CID 156864239

IUPACmethyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ncc(F)cc4Cl)nc23)cc(C)n1
InChIInChI=1S/C25H19ClFN7O3/c1-13-8-15(9-18(30-13)23(35)37-2)20-21(14-6-4-3-5-7-14)31-24(28)34-22(20)32-33(25(34)36)12-19-17(26)10-16(27)11-29-19/h3-11H,12H2,1-2H3,(H2,28,31)
InChIKeyYGSPAMHXDKFPSQ-UHFFFAOYSA-N
MW519.92 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate

methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate (PubChem CID 156864239) has the molecular formula C25H19ClFN7O3 and a molecular weight of 519.92 g/mol. Its IUPAC name is methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate
PubChem CID156864239
Molecular FormulaC25H19ClFN7O3
Molecular Weight519.92 g/mol
Exact Mass519.12
IUPAC Namemethyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ncc(F)cc4Cl)nc23)cc(C)n1
InChIInChI=1S/C25H19ClFN7O3/c1-13-8-15(9-18(30-13)23(35)37-2)20-21(14-6-4-3-5-7-14)31-24(28)34-22(20)32-33(25(34)36)12-19-17(26)10-16(27)11-29-19/h3-11H,12H2,1-2H3,(H2,28,31)
InChIKeyYGSPAMHXDKFPSQ-UHFFFAOYSA-N
XLogP3.53
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate (CID 156864239) is methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate is COC(=O)c1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ncc(F)cc4Cl)nc23)cc(C)n1.
What is the InChIKey of methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is YGSPAMHXDKFPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O3/c1-13-8-15(9-18(30-13)23(35)37-2)20-21(14-6-4-3-5-7-14)31-24(28)34-22(20)32-33(25(34)36)12-19-17(26)10-16(27)11-29-19/h3-11H,12H2,1-2H3,(H2,28,31).
What are the key properties of methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate?
methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 519.92 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 156864239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).