3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid

C33H29FIN5O6S — CID 118665844

About 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid

3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid (PubChem CID 118665844) has the molecular formula C33H29FIN5O6S and a molecular weight of 769.59 g/mol. Its IUPAC name is 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid
• PubChem CID: 118665844
• Molecular Formula: C33H29FIN5O6S
• Molecular Weight: 769.59 g/mol
• Exact Mass: 769.09
• IUPAC Name: 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2c(=O)c3c(Nc4cccc(SC5CN(C(=O)O)C5)c4)c(C)c(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1
• InChI: InChI=1S/C33H29FIN5O6S/c1-18-28(36-21-5-4-6-23(14-21)47-24-16-38(17-24)33(44)45)27-29(37(2)30(18)41)40(26-12-9-20(35)13-25(26)34)32(43)39(31(27)42)15-19-7-10-22(46-3)11-8-19/h4-14,24,36H,15-17H2,1-3H3,(H,44,45)
• InChIKey: HUARYWJZIHKHFF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid?

The IUPAC name of 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid (CID 118665844) is 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid.

What is the SMILES notation for 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid?

The canonical SMILES for 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid is COc1ccc(Cn2c(=O)c3c(Nc4cccc(SC5CN(C(=O)O)C5)c4)c(C)c(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.

What is the InChIKey of 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid?

The InChIKey is HUARYWJZIHKHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FIN5O6S/c1-18-28(36-21-5-4-6-23(14-21)47-24-16-38(17-24)33(44)45)27-29(37(2)30(18)41)40(26-12-9-20(35)13-25(26)34)32(43)39(31(27)42)15-19-7-10-22(46-3)11-8-19/h4-14,24,36H,15-17H2,1-3H3,(H,44,45).

What are the key properties of 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid?

3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid has a molecular weight of 769.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid is sourced from PubChem (CID 118665844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).