[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

C24H18F4IN3O7S — CID 89032562

IUPAC[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
InChIInChI=1S/C24H18F4IN3O7S/c1-12-19(39-40(37,38)24(26,27)28)18-20(30(2)21(12)34)32(17-8-7-15(29)9-16(17)25)23(36)31(22(18)35)10-13-3-5-14(11-33)6-4-13/h3-9,33H,10-11H2,1-2H3
InChIKeyJFMVSJWAGCTAKC-UHFFFAOYSA-N
MW695.39 g/mol
LogP2.67
Rot. Bonds6

About [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 89032562) has the molecular formula C24H18F4IN3O7S and a molecular weight of 695.39 g/mol. Its IUPAC name is [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID89032562
Molecular FormulaC24H18F4IN3O7S
Molecular Weight695.39 g/mol
Exact Mass694.98
IUPAC Name[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
InChIInChI=1S/C24H18F4IN3O7S/c1-12-19(39-40(37,38)24(26,27)28)18-20(30(2)21(12)34)32(17-8-7-15(29)9-16(17)25)23(36)31(22(18)35)10-13-3-5-14(11-33)6-4-13/h3-9,33H,10-11H2,1-2H3
InChIKeyJFMVSJWAGCTAKC-UHFFFAOYSA-N
XLogP2.67
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (CID 89032562) is [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.
What is the InChIKey of [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is JFMVSJWAGCTAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4IN3O7S/c1-12-19(39-40(37,38)24(26,27)28)18-20(30(2)21(12)34)32(17-8-7-15(29)9-16(17)25)23(36)31(22(18)35)10-13-3-5-14(11-33)6-4-13/h3-9,33H,10-11H2,1-2H3.
What are the key properties of [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 695.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89032562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).