3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride

C152H157B3Br3Cl2F9N26O22S5 — CID 161309908

IUPAC3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
SMILESBrBr.CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cl.Cn1cnc(C(=O)O)c1.[C-]#[N+]c1cc(F)c2[nH]ccc2c1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](N)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(Br)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H32F2N6O4S.C26H24F2N6O2S.C22H22BFN2O4S.C16H10BrFN2O2S.C16H11FN2O2S.C15H22ClFN4O2.C12H24B2O4.C9H5FN2.C5H6N2O2.Br2.ClH/c1-18-9-11-22(12-10-18)44(41,42)39-17-24(23-14-21(34-5)15-25(32)27(23)39)28-35-16-26(33)29(38-28)36-19-7-6-8-20(13-19)37-30(40)43-31(2,3)4;1-15-6-8-19(9-7-15)37(35,36)34-14-21(20-11-18(30-2)12-22(27)24(20)34)25-31-13-23(28)26(33-25)32-17-5-3-4-16(29)10-17;1-14-7-9-16(10-8-14)31(27,28)26-13-18(23-29-21(2,3)22(4,5)30-23)17-11-15(25-6)12-19(24)20(17)26;1-10-3-5-12(6-4-10)23(21,22)20-9-14(17)13-7-11(19-2)8-15(18)16(13)20;1-11-3-5-14(6-4-11)22(20,21)19-8-7-12-9-13(18-2)10-15(17)16(12)19;1-15(2,3)23-14(22)20-10-6-4-5-9(7-10)19-12-11(17)8-18-13(16)21-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-7-4-6-2-3-12-9(6)8(10)5-7;1-7-2-4(5(8)9)6-3-7;1-2;/h9-12,14-17,19-20H,6-8,13H2,1-4H3,(H,37,40)(H,35,36,38);6-9,11-14,16-17H,3-5,10,29H2,1H3,(H,31,32,33);7-13H,1-5H3;3-9H,1H3;3-10H,1H3;8-10H,4-7H2,1-3H3,(H,20,22)(H,18,19,21);1-8H3;2-5,12H;2-3H,1H3,(H,8,9);;1H/t19-,20+;16-,17+;;;;9-,10+;;;;;/m01...0...../s1
InChIKeyXSWUTYCILVXFEI-CODOHZAASA-N
MW3374.46 g/mol
LogP35.42
Rot. Bonds23

About 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride

3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride (PubChem CID 161309908) has the molecular formula C152H157B3Br3Cl2F9N26O22S5 and a molecular weight of 3374.46 g/mol. Its IUPAC name is 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride.

Molecular Properties

Compound Name3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
PubChem CID161309908
Molecular FormulaC152H157B3Br3Cl2F9N26O22S5
Molecular Weight3374.46 g/mol
Exact Mass3368.76
IUPAC Name3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
SMILESBrBr.CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cl.Cn1cnc(C(=O)O)c1.[C-]#[N+]c1cc(F)c2[nH]ccc2c1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](N)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(Br)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H32F2N6O4S.C26H24F2N6O2S.C22H22BFN2O4S.C16H10BrFN2O2S.C16H11FN2O2S.C15H22ClFN4O2.C12H24B2O4.C9H5FN2.C5H6N2O2.Br2.ClH/c1-18-9-11-22(12-10-18)44(41,42)39-17-24(23-14-21(34-5)15-25(32)27(23)39)28-35-16-26(33)29(38-28)36-19-7-6-8-20(13-19)37-30(40)43-31(2,3)4;1-15-6-8-19(9-7-15)37(35,36)34-14-21(20-11-18(30-2)12-22(27)24(20)34)25-31-13-23(28)26(33-25)32-17-5-3-4-16(29)10-17;1-14-7-9-16(10-8-14)31(27,28)26-13-18(23-29-21(2,3)22(4,5)30-23)17-11-15(25-6)12-19(24)20(17)26;1-10-3-5-12(6-4-10)23(21,22)20-9-14(17)13-7-11(19-2)8-15(18)16(13)20;1-11-3-5-14(6-4-11)22(20,21)19-8-7-12-9-13(18-2)10-15(17)16(12)19;1-15(2,3)23-14(22)20-10-6-4-5-9(7-10)19-12-11(17)8-18-13(16)21-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-7-4-6-2-3-12-9(6)8(10)5-7;1-7-2-4(5(8)9)6-3-7;1-2;/h9-12,14-17,19-20H,6-8,13H2,1-4H3,(H,37,40)(H,35,36,38);6-9,11-14,16-17H,3-5,10,29H2,1H3,(H,31,32,33);7-13H,1-5H3;3-9H,1H3;3-10H,1H3;8-10H,4-7H2,1-3H3,(H,20,22)(H,18,19,21);1-8H3;2-5,12H;2-3H,1H3,(H,8,9);;1H/t19-,20+;16-,17+;;;;9-,10+;;;;;/m01...0...../s1
InChIKeyXSWUTYCILVXFEI-CODOHZAASA-N
XLogP35.42
TPSA563.91 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds23
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003374.46
LogP ≤ 535.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;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;1-methylimidazole-4-carboxylic acid
CID 157433553
sodium;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;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-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;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanolate;3-methylimidazole-4-carboxylic acid
CID 158059254
cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid
CID 158100702
sodium;5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexan-1-amine;2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2,4-dichloro-5-fluoropyrimidine;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5,5-dimethylcyclohexane-1,3-diamine;methanolate;1-methylimidazole-4-carboxylic acid
CID 161637474

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?
The IUPAC name of 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride (CID 161309908) is 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride.
What is the SMILES notation for 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?
The canonical SMILES for 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride is BrBr.CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cl.Cn1cnc(C(=O)O)c1.[C-]#[N+]c1cc(F)c2[nH]ccc2c1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](N)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(Br)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?
The InChIKey is XSWUTYCILVXFEI-CODOHZAASA-N. The full InChI is InChI=1S/C31H32F2N6O4S.C26H24F2N6O2S.C22H22BFN2O4S.C16H10BrFN2O2S.C16H11FN2O2S.C15H22ClFN4O2.C12H24B2O4.C9H5FN2.C5H6N2O2.Br2.ClH/c1-18-9-11-22(12-10-18)44(41,42)39-17-24(23-14-21(34-5)15-25(32)27(23)39)28-35-16-26(33)29(38-28)36-19-7-6-8-20(13-19)37-30(40)43-31(2,3)4;1-15-6-8-19(9-7-15)37(35,36)34-14-21(20-11-18(30-2)12-22(27)24(20)34)25-31-13-23(28)26(33-25)32-17-5-3-4-16(29)10-17;1-14-7-9-16(10-8-14)31(27,28)26-13-18(23-29-21(2,3)22(4,5)30-23)17-11-15(25-6)12-19(24)20(17)26;1-10-3-5-12(6-4-10)23(21,22)20-9-14(17)13-7-11(19-2)8-15(18)16(13)20;1-11-3-5-14(6-4-11)22(20,21)19-8-7-12-9-13(18-2)10-15(17)16(12)19;1-15(2,3)23-14(22)20-10-6-4-5-9(7-10)19-12-11(17)8-18-13(16)21-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-7-4-6-2-3-12-9(6)8(10)5-7;1-7-2-4(5(8)9)6-3-7;1-2;/h9-12,14-17,19-20H,6-8,13H2,1-4H3,(H,37,40)(H,35,36,38);6-9,11-14,16-17H,3-5,10,29H2,1H3,(H,31,32,33);7-13H,1-5H3;3-9H,1H3;3-10H,1H3;8-10H,4-7H2,1-3H3,(H,20,22)(H,18,19,21);1-8H3;2-5,12H;2-3H,1H3,(H,8,9);;1H/t19-,20+;16-,17+;;;;9-,10+;;;;;/m01...0...../s1.
What are the key properties of 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?
3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride has a molecular weight of 3374.46 g/mol, XLogP of 35.42, 23 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;tert-butyl N-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;7-fluoro-5-isocyano-1H-indole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1-methylimidazole-4-carboxylic acid;molecular bromine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride is sourced from PubChem (CID 161309908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).