carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one

C77H64F15N9O11S3 — CID 157431828

About carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one

carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one (PubChem CID 157431828) has the molecular formula C77H64F15N9O11S3 and a molecular weight of 1672.58 g/mol. Its IUPAC name is carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one.

Molecular Properties

• Compound Name: carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one
• PubChem CID: 157431828
• Molecular Formula: C77H64F15N9O11S3
• Molecular Weight: 1672.58 g/mol
• Exact Mass: 1671.36
• IUPAC Name: carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one
• SMILES: C.C.C1CCOC1.CC(C)=O.CC1(C)CC(=O)CC(=O)C1.CSc1nc(-c2ccc(F)cc2F)c2cc(C(=O)O)c(=O)n(-c3c(F)cc(F)cc3F)c2n1.CSc1nc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(F)cc(F)cc3F)c2n1.CSc1nc(Nc2c(F)cc(F)cc2F)c(C=O)c(-c2ccc(F)cc2F)n1.O=C=O
• InChI: InChI=1S/C21H10F5N3O3S.C20H10F5N3OS.C18H10F5N3OS.C8H12O2.C4H8O.C3H6O.CO2.2CH4/c1-33-21-27-16(10-3-2-8(22)4-13(10)24)11-7-12(20(31)32)19(30)29(18(11)28-21)17-14(25)5-9(23)6-15(17)26;1-30-20-26-17(11-3-2-9(21)6-13(11)23)12-4-5-16(29)28(19(12)27-20)18-14(24)7-10(22)8-15(18)25;1-28-18-25-15(10-3-2-8(19)4-12(10)21)11(7-27)17(26-18)24-16-13(22)5-9(20)6-14(16)23;1-8(2)4-6(9)3-7(10)5-8;1-2-4-5-3-1;1-3(2)4;2-1-3;;/h2-7H,1H3,(H,31,32);2-8H,1H3;2-7H,1H3,(H,24,25,26);3-5H2,1-2H3;1-4H2;1-2H3;;2*1H4
• InChIKey: BQPZWOVKTXSAMD-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 282.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.58
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one?

The IUPAC name of carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one (CID 157431828) is carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one.

What is the SMILES notation for carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one?

The canonical SMILES for carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one is C.C.C1CCOC1.CC(C)=O.CC1(C)CC(=O)CC(=O)C1.CSc1nc(-c2ccc(F)cc2F)c2cc(C(=O)O)c(=O)n(-c3c(F)cc(F)cc3F)c2n1.CSc1nc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(F)cc(F)cc3F)c2n1.CSc1nc(Nc2c(F)cc(F)cc2F)c(C=O)c(-c2ccc(F)cc2F)n1.O=C=O.

What is the InChIKey of carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one?

The InChIKey is BQPZWOVKTXSAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F5N3O3S.C20H10F5N3OS.C18H10F5N3OS.C8H12O2.C4H8O.C3H6O.CO2.2CH4/c1-33-21-27-16(10-3-2-8(22)4-13(10)24)11-7-12(20(31)32)19(30)29(18(11)28-21)17-14(25)5-9(23)6-15(17)26;1-30-20-26-17(11-3-2-9(21)6-13(11)23)12-4-5-16(29)28(19(12)27-20)18-14(24)7-10(22)8-15(18)25;1-28-18-25-15(10-3-2-8(19)4-12(10)21)11(7-27)17(26-18)24-16-13(22)5-9(20)6-14(16)23;1-8(2)4-6(9)3-7(10)5-8;1-2-4-5-3-1;1-3(2)4;2-1-3;;/h2-7H,1H3,(H,31,32);2-8H,1H3;2-7H,1H3,(H,24,25,26);3-5H2,1-2H3;1-4H2;1-2H3;;2*1H4.

What are the key properties of carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one?

carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one has a molecular weight of 1672.58 g/mol, XLogP of 17.96, 12 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one is sourced from PubChem (CID 157431828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).