ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate

C38H36F3N3O6S — CID 157151958

IUPACethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(F)cc(F)cc23)nc(C[C@@H]2CCC[C@H](CC(=O)OCc3ccccc3)C2)c1F
InChIInChI=1S/C38H36F3N3O6S/c1-3-49-38(46)35-34(41)32(17-25-10-7-11-26(16-25)18-33(45)50-22-24-8-5-4-6-9-24)42-37(43-35)30-21-44(36-29(30)19-27(39)20-31(36)40)51(47,48)28-14-12-23(2)13-15-28/h4-6,8-9,12-15,19-21,25-26H,3,7,10-11,16-18,22H2,1-2H3/t25-,26+/m1/s1
InChIKeyYHCLQMVRWVGADW-FTJBHMTQSA-N
MW719.78 g/mol
LogP7.72
Rot. Bonds11

About ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate

ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate (PubChem CID 157151958) has the molecular formula C38H36F3N3O6S and a molecular weight of 719.78 g/mol. Its IUPAC name is ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate
PubChem CID157151958
Molecular FormulaC38H36F3N3O6S
Molecular Weight719.78 g/mol
Exact Mass719.23
IUPAC Nameethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(F)cc(F)cc23)nc(C[C@@H]2CCC[C@H](CC(=O)OCc3ccccc3)C2)c1F
InChIInChI=1S/C38H36F3N3O6S/c1-3-49-38(46)35-34(41)32(17-25-10-7-11-26(16-25)18-33(45)50-22-24-8-5-4-6-9-24)42-37(43-35)30-21-44(36-29(30)19-27(39)20-31(36)40)51(47,48)28-14-12-23(2)13-15-28/h4-6,8-9,12-15,19-21,25-26H,3,7,10-11,16-18,22H2,1-2H3/t25-,26+/m1/s1
InChIKeyYHCLQMVRWVGADW-FTJBHMTQSA-N
XLogP7.72
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.78
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid
CID 157151957
benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190254
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 158331964
cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid
CID 160648927
tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 129181815
1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one
CID 158443526
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
CID 140961512
3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138685285
N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide
CID 118882771
2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 158240329
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate (CID 157151958) is ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(F)cc(F)cc23)nc(C[C@@H]2CCC[C@H](CC(=O)OCc3ccccc3)C2)c1F.
What is the InChIKey of ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate?
The InChIKey is YHCLQMVRWVGADW-FTJBHMTQSA-N. The full InChI is InChI=1S/C38H36F3N3O6S/c1-3-49-38(46)35-34(41)32(17-25-10-7-11-26(16-25)18-33(45)50-22-24-8-5-4-6-9-24)42-37(43-35)30-21-44(36-29(30)19-27(39)20-31(36)40)51(47,48)28-14-12-23(2)13-15-28/h4-6,8-9,12-15,19-21,25-26H,3,7,10-11,16-18,22H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate?
ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate has a molecular weight of 719.78 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 157151958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).