2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate

C19H11ClF3N3O4 — CID 164866572

IUPAC2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc(Cl)cc2cc(Cn3cnc4ccncc4c3=O)oc12
InChIInChI=1S/C19H11ClF3N3O4/c20-11-3-10-4-12(7-26-9-25-15-1-2-24-6-14(15)17(26)27)30-16(10)13(5-11)18(28)29-8-19(21,22)23/h1-6,9H,7-8H2
InChIKeyWGZVWVDOQMEAEK-UHFFFAOYSA-N
MW437.76 g/mol
LogP3.96
Rot. Bonds4

About 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate

2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866572) has the molecular formula C19H11ClF3N3O4 and a molecular weight of 437.76 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate
PubChem CID164866572
Molecular FormulaC19H11ClF3N3O4
Molecular Weight437.76 g/mol
Exact Mass437.04
IUPAC Name2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc(Cl)cc2cc(Cn3cnc4ccncc4c3=O)oc12
InChIInChI=1S/C19H11ClF3N3O4/c20-11-3-10-4-12(7-26-9-25-15-1-2-24-6-14(15)17(26)27)30-16(10)13(5-11)18(28)29-8-19(21,22)23/h1-6,9H,7-8H2
InChIKeyWGZVWVDOQMEAEK-UHFFFAOYSA-N
XLogP3.96
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate (CID 164866572) is 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate is O=C(OCC(F)(F)F)c1cc(Cl)cc2cc(Cn3cnc4ccncc4c3=O)oc12.
What is the InChIKey of 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is WGZVWVDOQMEAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O4/c20-11-3-10-4-12(7-26-9-25-15-1-2-24-6-14(15)17(26)27)30-16(10)13(5-11)18(28)29-8-19(21,22)23/h1-6,9H,7-8H2.
What are the key properties of 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate?
2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 437.76 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-chloro-2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).