sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate

C56H55F6N12NaO5S — CID 162185087

IUPACsodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate
SMILESC[O-].Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](CC(=O)c5cncn5C)C4)n3)c3cc(F)cc(F)c32)cc1.Cn1cncc1C(=O)C[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1.[Na+]
InChIInChI=1S/C31H29F3N6O3S.C24H23F3N6O.CH3O.Na/c1-18-6-8-22(9-7-18)44(42,43)40-16-24(23-12-20(32)13-25(33)29(23)40)30-36-14-26(34)31(38-30)37-21-5-3-4-19(10-21)11-28(41)27-15-35-17-39(27)2;1-33-12-28-11-20(33)21(34)6-13-3-2-4-15(5-13)31-24-19(27)10-30-23(32-24)17-9-29-22-16(17)7-14(25)8-18(22)26;1-2;/h6-9,12-17,19,21H,3-5,10-11H2,1-2H3,(H,36,37,38);7-13,15,29H,2-6H2,1H3,(H,30,31,32);1H3;/q;;-1;+1/t19-,21+;13-,15+;;/m11../s1
InChIKeyZPOAFFRKKKEMMT-SSHKKPENSA-N
MW1145.18 g/mol
LogP7.04
Rot. Bonds14

About sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate

sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate (PubChem CID 162185087) has the molecular formula C56H55F6N12NaO5S and a molecular weight of 1145.18 g/mol. Its IUPAC name is sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate.

Molecular Properties

Compound Namesodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate
PubChem CID162185087
Molecular FormulaC56H55F6N12NaO5S
Molecular Weight1145.18 g/mol
Exact Mass1144.39
IUPAC Namesodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate
SMILESC[O-].Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](CC(=O)c5cncn5C)C4)n3)c3cc(F)cc(F)c32)cc1.Cn1cncc1C(=O)C[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1.[Na+]
InChIInChI=1S/C31H29F3N6O3S.C24H23F3N6O.CH3O.Na/c1-18-6-8-22(9-7-18)44(42,43)40-16-24(23-12-20(32)13-25(33)29(23)40)30-36-14-26(34)31(38-30)37-21-5-3-4-19(10-21)11-28(41)27-15-35-17-39(27)2;1-33-12-28-11-20(33)21(34)6-13-3-2-4-15(5-13)31-24-19(27)10-30-23(32-24)17-9-29-22-16(17)7-14(25)8-18(22)26;1-2;/h6-9,12-17,19,21H,3-5,10-11H2,1-2H3,(H,36,37,38);7-13,15,29H,2-6H2,1H3,(H,30,31,32);1H3;/q;;-1;+1/t19-,21+;13-,15+;;/m11../s1
InChIKeyZPOAFFRKKKEMMT-SSHKKPENSA-N
XLogP7.04
TPSA223.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.18
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate with MolForge

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Related Compounds

[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
CID 18993089
N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368777
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
N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide
CID 118882776
N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 129181814
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 141482238
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 141482239
2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone
CID 157140843
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
CID 158059256
2-[5-[[2-[5,7-Difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone
CID 158556902
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonyl-6-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydroindol-2-yl]methanone
CID 68170247
sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate
CID 157140841

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate?
The IUPAC name of sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate (CID 162185087) is sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate.
What is the SMILES notation for sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate?
The canonical SMILES for sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate is C[O-].Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](CC(=O)c5cncn5C)C4)n3)c3cc(F)cc(F)c32)cc1.Cn1cncc1C(=O)C[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1.[Na+].
What is the InChIKey of sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate?
The InChIKey is ZPOAFFRKKKEMMT-SSHKKPENSA-N. The full InChI is InChI=1S/C31H29F3N6O3S.C24H23F3N6O.CH3O.Na/c1-18-6-8-22(9-7-18)44(42,43)40-16-24(23-12-20(32)13-25(33)29(23)40)30-36-14-26(34)31(38-30)37-21-5-3-4-19(10-21)11-28(41)27-15-35-17-39(27)2;1-33-12-28-11-20(33)21(34)6-13-3-2-4-15(5-13)31-24-19(27)10-30-23(32-24)17-9-29-22-16(17)7-14(25)8-18(22)26;1-2;/h6-9,12-17,19,21H,3-5,10-11H2,1-2H3,(H,36,37,38);7-13,15,29H,2-6H2,1H3,(H,30,31,32);1H3;/q;;-1;+1/t19-,21+;13-,15+;;/m11../s1.
What are the key properties of sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate?
sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate has a molecular weight of 1145.18 g/mol, XLogP of 7.04, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;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;methanolate is sourced from PubChem (CID 162185087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).