(6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione

C40H42F4N6O6 — CID 159959201

About (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione

(6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 159959201) has the molecular formula C40H42F4N6O6 and a molecular weight of 778.80 g/mol. Its IUPAC name is (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159959201
• Molecular Formula: C40H42F4N6O6
• Molecular Weight: 778.80 g/mol
• Exact Mass: 778.31
• IUPAC Name: (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: C#Cc1ccc(F)c([C@@H]2Nc3[nH]c(=O)n(C4CCOCC4)c(=O)c3C[C@@H]2F)c1.O=c1[nH]c2c(c(=O)n1C1CCCCC1)C[C@@H](F)[C@H](c1cc(CO)ccc1F)N2
• InChI: InChI=1S/C20H19F2N3O3.C20H23F2N3O3/c1-2-11-3-4-15(21)13(9-11)17-16(22)10-14-18(23-17)24-20(27)25(19(14)26)12-5-7-28-8-6-12;21-15-7-6-11(10-26)8-13(15)17-16(22)9-14-18(23-17)24-20(28)25(19(14)27)12-4-2-1-3-5-12/h1,3-4,9,12,16-17,23H,5-8,10H2,(H,24,27);6-8,12,16-17,23,26H,1-5,9-10H2,(H,24,28)/t16-,17-;16-,17+/m01/s1
• InChIKey: ODCIXFFWNFDKQW-ODJXMRFYSA-N
• XLogP: 4.78
• TPSA: 163.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.80
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 159959201) is (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione is C#Cc1ccc(F)c([C@@H]2Nc3[nH]c(=O)n(C4CCOCC4)c(=O)c3C[C@@H]2F)c1.O=c1[nH]c2c(c(=O)n1C1CCCCC1)C[C@@H](F)[C@H](c1cc(CO)ccc1F)N2.

What is the InChIKey of (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is ODCIXFFWNFDKQW-ODJXMRFYSA-N. The full InChI is InChI=1S/C20H19F2N3O3.C20H23F2N3O3/c1-2-11-3-4-15(21)13(9-11)17-16(22)10-14-18(23-17)24-20(27)25(19(14)26)12-5-7-28-8-6-12;21-15-7-6-11(10-26)8-13(15)17-16(22)9-14-18(23-17)24-20(28)25(19(14)27)12-4-2-1-3-5-12/h1,3-4,9,12,16-17,23H,5-8,10H2,(H,24,27);6-8,12,16-17,23,26H,1-5,9-10H2,(H,24,28)/t16-,17-;16-,17+/m01/s1.

What are the key properties of (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione?

(6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 778.80 g/mol, XLogP of 4.78, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-cyclohexyl-6-fluoro-7-[2-fluoro-5-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione;(6S,7S)-7-(5-ethynyl-2-fluorophenyl)-6-fluoro-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159959201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).