methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate

C27H22F3N5O5 — CID 15952772

About methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate

methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate (PubChem CID 15952772) has the molecular formula C27H22F3N5O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate
• PubChem CID: 15952772
• Molecular Formula: C27H22F3N5O5
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.16
• IUPAC Name: methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4ccc(F)c(F)c4)c3=O)CC2)cn1
• InChI: InChI=1S/C27H22F3N5O5/c1-40-26(38)22-9-2-14(12-31-22)24(36)33-16-3-5-17(6-4-16)35-25(37)19-10-15(28)13-32-23(19)34(27(35)39)18-7-8-20(29)21(30)11-18/h2,7-13,16-17H,3-6H2,1H3,(H,33,36)
• InChIKey: RQCBNIDSAQSZQX-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate (CID 15952772) is methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate is COC(=O)c1ccc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4ccc(F)c(F)c4)c3=O)CC2)cn1.

What is the InChIKey of methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate?

The InChIKey is RQCBNIDSAQSZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O5/c1-40-26(38)22-9-2-14(12-31-22)24(36)33-16-3-5-17(6-4-16)35-25(37)19-10-15(28)13-32-23(19)34(27(35)39)18-7-8-20(29)21(30)11-18/h2,7-13,16-17H,3-6H2,1H3,(H,33,36).

What are the key properties of methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate?

methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 553.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 15952772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).