[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

C19H16F4IN3O6S — CID 88961375

IUPAC[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)C2C(=O)N(C3CC3)C(=O)N(c3ccc(I)cc3F)C2N(C)C1=O
InChIInChI=1S/C19H16F4IN3O6S/c1-8-14(33-34(31,32)19(21,22)23)13-15(25(2)16(8)28)27(12-6-3-9(24)7-11(12)20)18(30)26(17(13)29)10-4-5-10/h3,6-7,10,13,15H,4-5H2,1-2H3
InChIKeyAVZUVDVYSBALBB-UHFFFAOYSA-N
MW617.32 g/mol
LogP2.92
Rot. Bonds4

About [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 88961375) has the molecular formula C19H16F4IN3O6S and a molecular weight of 617.32 g/mol. Its IUPAC name is [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID88961375
Molecular FormulaC19H16F4IN3O6S
Molecular Weight617.32 g/mol
Exact Mass616.97
IUPAC Name[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)C2C(=O)N(C3CC3)C(=O)N(c3ccc(I)cc3F)C2N(C)C1=O
InChIInChI=1S/C19H16F4IN3O6S/c1-8-14(33-34(31,32)19(21,22)23)13-15(25(2)16(8)28)27(12-6-3-9(24)7-11(12)20)18(30)26(17(13)29)10-4-5-10/h3,6-7,10,13,15H,4-5H2,1-2H3
InChIKeyAVZUVDVYSBALBB-UHFFFAOYSA-N
XLogP2.92
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (CID 88961375) is [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is CC1=C(OS(=O)(=O)C(F)(F)F)C2C(=O)N(C3CC3)C(=O)N(c3ccc(I)cc3F)C2N(C)C1=O.
What is the InChIKey of [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is AVZUVDVYSBALBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4IN3O6S/c1-8-14(33-34(31,32)19(21,22)23)13-15(25(2)16(8)28)27(12-6-3-9(24)7-11(12)20)18(30)26(17(13)29)10-4-5-10/h3,6-7,10,13,15H,4-5H2,1-2H3.
What are the key properties of [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 617.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-4a,8a-dihydropyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88961375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).