lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride

C104H118Cl2F9LiN28O13 — CID 167643981

IUPAClithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride
SMILESC.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5CC5(F)F)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Cl.N#CCN.O=C(O)C1CC1(F)F.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C26H26F2N8O2.C25H26F2N6O3.C24H24F2N6O3.C21H24N6O2.C4H4F2O2.C2H4N2.CH3F.CH4.2ClH.Li.H2O/c1-16-13-31-25(34-22(16)17-2-4-18(5-3-17)23(37)30-9-8-29)33-19-14-32-36(15-19)20-6-10-35(11-7-20)24(38)21-12-26(21,27)28;1-15-12-28-24(31-21(15)16-3-5-17(6-4-16)23(35)36-2)30-18-13-29-33(14-18)19-7-9-32(10-8-19)22(34)20-11-25(20,26)27;1-14-11-27-23(30-20(14)15-2-4-16(5-3-15)22(34)35)29-17-12-28-32(13-17)18-6-8-31(9-7-18)21(33)19-10-24(19,25)26;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;5-4(6)1-2(4)3(7)8;3-1-2-4;1-2;;;;;/h2-5,13-15,20-21H,6-7,9-12H2,1H3,(H,30,37)(H,31,33,34);3-6,12-14,19-20H,7-11H2,1-2H3,(H,28,30,31);2-5,11-13,18-19H,6-10H2,1H3,(H,34,35)(H,27,29,30);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);2H,1H2,(H,7,8);1,3H2;1H3;1H4;2*1H;;1H2/q;;;;;;;;;;+1;/p-1/i;;;;;;1D;;;;;
InChIKeyGFCXVGIQSHTEOE-IOTURCFGSA-M
MW2218.11 g/mol
LogP13.56
Rot. Bonds25

About lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride

lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride (PubChem CID 167643981) has the molecular formula C104H118Cl2F9LiN28O13 and a molecular weight of 2218.11 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride.

Molecular Properties

Compound Namelithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride
PubChem CID167643981
Molecular FormulaC104H118Cl2F9LiN28O13
Molecular Weight2218.11 g/mol
Exact Mass2215.89
IUPAC Namelithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride
SMILESC.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5CC5(F)F)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Cl.N#CCN.O=C(O)C1CC1(F)F.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C26H26F2N8O2.C25H26F2N6O3.C24H24F2N6O3.C21H24N6O2.C4H4F2O2.C2H4N2.CH3F.CH4.2ClH.Li.H2O/c1-16-13-31-25(34-22(16)17-2-4-18(5-3-17)23(37)30-9-8-29)33-19-14-32-36(15-19)20-6-10-35(11-7-20)24(38)21-12-26(21,27)28;1-15-12-28-24(31-21(15)16-3-5-17(6-4-16)23(35)36-2)30-18-13-29-33(14-18)19-7-9-32(10-8-19)22(34)20-11-25(20,26)27;1-14-11-27-23(30-20(14)15-2-4-16(5-3-15)22(34)35)29-17-12-28-32(13-17)18-6-8-31(9-7-18)21(33)19-10-24(19,25)26;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;5-4(6)1-2(4)3(7)8;3-1-2-4;1-2;;;;;/h2-5,13-15,20-21H,6-7,9-12H2,1H3,(H,30,37)(H,31,33,34);3-6,12-14,19-20H,7-11H2,1-2H3,(H,28,30,31);2-5,11-13,18-19H,6-10H2,1H3,(H,34,35)(H,27,29,30);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);2H,1H2,(H,7,8);1,3H2;1H3;1H4;2*1H;;1H2/q;;;;;;;;;;+1;/p-1/i;;;;;;1D;;;;;
InChIKeyGFCXVGIQSHTEOE-IOTURCFGSA-M
XLogP13.56
TPSA555.38 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002218.11
LogP ≤ 513.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride with MolForge

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Related Compounds

N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 154930999
1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid
CID 158144490
4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 159864807
5-(5-amino-3,3-difluoropiperidin-1-yl)-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonitrile;tert-butyl 2-[1-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-5,5-difluoropiperidin-3-yl]acetate;N-[1-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-5,5-difluoropiperidin-3-yl]-4-cyclopropylbenzamide;4-cyclopropylbenzoic acid;5-[5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 159984933
5-(5-amino-3,3-difluoropiperidin-1-yl)-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonitrile;tert-butyl 2-[1-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-5,5-difluoropiperidin-3-yl]acetate;N-[1-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-5,5-difluoropiperidin-3-yl]-4-cyclopropylbenzamide;4-cyclopropylbenzoic acid;5-[(5S)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 159984935
4-methoxycarbonylbenzoic acid;4-(methylcarbamoyl)benzoic acid;methyl 4-(methylcarbamoyl)benzoate;1-N-methyl-4-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,4-dicarboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 160571192
5-(4-cyanophenyl)-1-cyclopropylpyrazole-3-carboxylic acid;4-[1-cyclopropyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-5-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 161188525
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;4-(2-oxobut-3-enyl)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;hydrochloride
CID 161476447
4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
CID 167531775
Lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride
CID 167584219
ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride
CID 167620126
Tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride
CID 167622521

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride?
The IUPAC name of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride (CID 167643981) is lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride.
What is the SMILES notation for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride?
The canonical SMILES for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride is C.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5CC5(F)F)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Cl.N#CCN.O=C(O)C1CC1(F)F.[2H]CF.[Li+].[OH-].
What is the InChIKey of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride?
The InChIKey is GFCXVGIQSHTEOE-IOTURCFGSA-M. The full InChI is InChI=1S/C26H26F2N8O2.C25H26F2N6O3.C24H24F2N6O3.C21H24N6O2.C4H4F2O2.C2H4N2.CH3F.CH4.2ClH.Li.H2O/c1-16-13-31-25(34-22(16)17-2-4-18(5-3-17)23(37)30-9-8-29)33-19-14-32-36(15-19)20-6-10-35(11-7-20)24(38)21-12-26(21,27)28;1-15-12-28-24(31-21(15)16-3-5-17(6-4-16)23(35)36-2)30-18-13-29-33(14-18)19-7-9-32(10-8-19)22(34)20-11-25(20,26)27;1-14-11-27-23(30-20(14)15-2-4-16(5-3-15)22(34)35)29-17-12-28-32(13-17)18-6-8-31(9-7-18)21(33)19-10-24(19,25)26;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;5-4(6)1-2(4)3(7)8;3-1-2-4;1-2;;;;;/h2-5,13-15,20-21H,6-7,9-12H2,1H3,(H,30,37)(H,31,33,34);3-6,12-14,19-20H,7-11H2,1-2H3,(H,28,30,31);2-5,11-13,18-19H,6-10H2,1H3,(H,34,35)(H,27,29,30);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);2H,1H2,(H,7,8);1,3H2;1H3;1H4;2*1H;;1H2/q;;;;;;;;;;+1;/p-1/i;;;;;;1D;;;;;.
What are the key properties of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride?
lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride has a molecular weight of 2218.11 g/mol, XLogP of 13.56, 25 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride is sourced from PubChem (CID 167643981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).