[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate

C16H10ClF4N3O5S — CID 87651072

IUPAC[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate
SMILESCOc1cnc(OS(=O)(=O)C(F)(F)F)c2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C16H10ClF4N3O5S/c1-28-11-5-22-14(29-30(26,27)16(19,20)21)13-12(11)15(25)24(7-23-13)6-8-2-3-10(18)9(17)4-8/h2-5,7H,6H2,1H3
InChIKeyNDYTVUYYHPGYLX-UHFFFAOYSA-N
MW467.78 g/mol
LogP2.87
Rot. Bonds5

About [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate

[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate (PubChem CID 87651072) has the molecular formula C16H10ClF4N3O5S and a molecular weight of 467.78 g/mol. Its IUPAC name is [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate
PubChem CID87651072
Molecular FormulaC16H10ClF4N3O5S
Molecular Weight467.78 g/mol
Exact Mass467.00
IUPAC Name[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate
SMILESCOc1cnc(OS(=O)(=O)C(F)(F)F)c2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C16H10ClF4N3O5S/c1-28-11-5-22-14(29-30(26,27)16(19,20)21)13-12(11)15(25)24(7-23-13)6-8-2-3-10(18)9(17)4-8/h2-5,7H,6H2,1H3
InChIKeyNDYTVUYYHPGYLX-UHFFFAOYSA-N
XLogP2.87
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate (CID 87651072) is [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate is COc1cnc(OS(=O)(=O)C(F)(F)F)c2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12.
What is the InChIKey of [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate?
The InChIKey is NDYTVUYYHPGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O5S/c1-28-11-5-22-14(29-30(26,27)16(19,20)21)13-12(11)15(25)24(7-23-13)6-8-2-3-10(18)9(17)4-8/h2-5,7H,6H2,1H3.
What are the key properties of [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate?
[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate has a molecular weight of 467.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87651072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).