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

C28H23F3N4O5 — CID 15952373

IUPACmethyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4ccc(F)c(F)c4)c3=O)CC2)c1
InChIInChI=1S/C28H23F3N4O5/c1-40-27(38)16-4-2-3-15(11-16)25(36)33-18-5-7-19(8-6-18)35-26(37)21-12-17(29)14-32-24(21)34(28(35)39)20-9-10-22(30)23(31)13-20/h2-4,9-14,18-19H,5-8H2,1H3,(H,33,36)
InChIKeyWKAPRVUAXMKQJM-UHFFFAOYSA-N
MW552.51 g/mol
LogP3.66
Rot. Bonds5

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

methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate (PubChem CID 15952373) has the molecular formula C28H23F3N4O5 and a molecular weight of 552.51 g/mol. Its IUPAC name is methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate
PubChem CID15952373
Molecular FormulaC28H23F3N4O5
Molecular Weight552.51 g/mol
Exact Mass552.16
IUPAC Namemethyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4ccc(F)c(F)c4)c3=O)CC2)c1
InChIInChI=1S/C28H23F3N4O5/c1-40-27(38)16-4-2-3-15(11-16)25(36)33-18-5-7-19(8-6-18)35-26(37)21-12-17(29)14-32-24(21)34(28(35)39)20-9-10-22(30)23(31)13-20/h2-4,9-14,18-19H,5-8H2,1H3,(H,33,36)
InChIKeyWKAPRVUAXMKQJM-UHFFFAOYSA-N
XLogP3.66
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate with MolForge

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Related Compounds

methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 15952984
methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 66823935
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-4-methoxybenzamide
CID 15952184
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-fluoro-2-hydroxybenzamide
CID 15952185
N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide
CID 15952877
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylpropanamide
CID 69227959
tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate
CID 143720249
N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide
CID 25016266
1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 69227192
[4-[6-fluoro-1-[3-(2-formyl-5-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 87468065
(2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide
CID 15952670
[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 87467616

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate (CID 15952373) is methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4ccc(F)c(F)c4)c3=O)CC2)c1.
What is the InChIKey of methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate?
The InChIKey is WKAPRVUAXMKQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O5/c1-40-27(38)16-4-2-3-15(11-16)25(36)33-18-5-7-19(8-6-18)35-26(37)21-12-17(29)14-32-24(21)34(28(35)39)20-9-10-22(30)23(31)13-20/h2-4,9-14,18-19H,5-8H2,1H3,(H,33,36).
What are the key properties of methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate?
methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate has a molecular weight of 552.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate is sourced from PubChem (CID 15952373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).