N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide

C26H20F4N4O4 — CID 15952185

IUPACN-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3ccc(F)c(F)c3)c2=O)CC1)c1cc(F)ccc1O
InChIInChI=1S/C26H20F4N4O4/c27-13-1-8-22(35)18(9-13)24(36)32-15-2-4-16(5-3-15)34-25(37)19-10-14(28)12-31-23(19)33(26(34)38)17-6-7-20(29)21(30)11-17/h1,6-12,15-16,35H,2-5H2,(H,32,36)
InChIKeyALEBUTYICAYOJC-UHFFFAOYSA-N
MW528.46 g/mol
LogP3.72
Rot. Bonds4

About N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide

N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide (PubChem CID 15952185) has the molecular formula C26H20F4N4O4 and a molecular weight of 528.46 g/mol. Its IUPAC name is N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide
PubChem CID15952185
Molecular FormulaC26H20F4N4O4
Molecular Weight528.46 g/mol
Exact Mass528.14
IUPAC NameN-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3ccc(F)c(F)c3)c2=O)CC1)c1cc(F)ccc1O
InChIInChI=1S/C26H20F4N4O4/c27-13-1-8-22(35)18(9-13)24(36)32-15-2-4-16(5-3-15)34-25(37)19-10-14(28)12-31-23(19)33(26(34)38)17-6-7-20(29)21(30)11-17/h1,6-12,15-16,35H,2-5H2,(H,32,36)
InChIKeyALEBUTYICAYOJC-UHFFFAOYSA-N
XLogP3.72
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide?
The IUPAC name of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide (CID 15952185) is N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3ccc(F)c(F)c3)c2=O)CC1)c1cc(F)ccc1O.
What is the InChIKey of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide?
The InChIKey is ALEBUTYICAYOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O4/c27-13-1-8-22(35)18(9-13)24(36)32-15-2-4-16(5-3-15)34-25(37)19-10-14(28)12-31-23(19)33(26(34)38)17-6-7-20(29)21(30)11-17/h1,6-12,15-16,35H,2-5H2,(H,32,36).
What are the key properties of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide?
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide has a molecular weight of 528.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 15952185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).