tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene

C200H202BBr3Cl7F20N15O26 — CID 163827378

IUPACtert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(Br)c(F)cc2F)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(OCc3ccc(Cl)cc3F)c(F)cc2F)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.Fc1cc(Cl)ccc1COc1cc(C2=CCNCC2)c(F)cc1F.Fc1cc(F)c(Br)cc1Br.O=C(O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.OCc1ccc(Cl)cc1F
InChIInChI=1S/C35H35ClF3N3O4.2C31H27ClF3N3O4.C23H23ClF3NO3.C18H15ClF3NO.C17H21ClN2O3.C16H28BNO4.C16H18BrF2NO2.C7H6ClFO.C6H2Br2F2/c1-35(2,3)46-34(43)22-5-7-30-31(14-22)42(18-25-10-13-44-25)33(40-30)19-41-11-8-21(9-12-41)26-16-32(29(39)17-28(26)38)45-20-23-4-6-24(36)15-27(23)37;2*32-21-3-1-20(24(33)12-21)17-42-29-13-23(25(34)14-26(29)35)18-5-8-37(9-6-18)16-30-36-27-4-2-19(31(39)40)11-28(27)38(30)15-22-7-10-41-22;1-23(2,3)31-22(29)28-8-6-14(7-9-28)17-11-21(20(27)12-19(17)26)30-13-15-4-5-16(24)10-18(15)25;19-13-2-1-12(15(20)7-13)10-24-18-8-14(16(21)9-17(18)22)11-3-5-23-6-4-11;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)22-15(21)20-6-4-10(5-7-20)11-8-12(17)14(19)9-13(11)18;8-6-2-1-5(4-10)7(9)3-6;7-3-1-4(8)6(10)2-5(3)9/h4-8,14-17,25H,9-13,18-20H2,1-3H3;2*1-5,11-14,22H,6-10,15-17H2,(H,39,40);4-6,10-12H,7-9,13H2,1-3H3;1-3,7-9,23H,4-6,10H2;4-5,8,12H,6-7,9-10H2,1-3H3;8H,9-11H2,1-7H3;4,8-9H,5-7H2,1-3H3;1-3,10H,4H2;1-2H/t25-;2*22-;;;12-;;;;/m000..0..../s1
InChIKeyOAQYQEYQWYZYGQ-NEPFNWKCSA-N
MW4110.55 g/mol
LogP48.63
Rot. Bonds42

About tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene

tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene (PubChem CID 163827378) has the molecular formula C200H202BBr3Cl7F20N15O26 and a molecular weight of 4110.55 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene
PubChem CID163827378
Molecular FormulaC200H202BBr3Cl7F20N15O26
Molecular Weight4110.55 g/mol
Exact Mass4102.01
IUPAC Nametert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(Br)c(F)cc2F)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(OCc3ccc(Cl)cc3F)c(F)cc2F)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.Fc1cc(Cl)ccc1COc1cc(C2=CCNCC2)c(F)cc1F.Fc1cc(F)c(Br)cc1Br.O=C(O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.OCc1ccc(Cl)cc1F
InChIInChI=1S/C35H35ClF3N3O4.2C31H27ClF3N3O4.C23H23ClF3NO3.C18H15ClF3NO.C17H21ClN2O3.C16H28BNO4.C16H18BrF2NO2.C7H6ClFO.C6H2Br2F2/c1-35(2,3)46-34(43)22-5-7-30-31(14-22)42(18-25-10-13-44-25)33(40-30)19-41-11-8-21(9-12-41)26-16-32(29(39)17-28(26)38)45-20-23-4-6-24(36)15-27(23)37;2*32-21-3-1-20(24(33)12-21)17-42-29-13-23(25(34)14-26(29)35)18-5-8-37(9-6-18)16-30-36-27-4-2-19(31(39)40)11-28(27)38(30)15-22-7-10-41-22;1-23(2,3)31-22(29)28-8-6-14(7-9-28)17-11-21(20(27)12-19(17)26)30-13-15-4-5-16(24)10-18(15)25;19-13-2-1-12(15(20)7-13)10-24-18-8-14(16(21)9-17(18)22)11-3-5-23-6-4-11;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)22-15(21)20-6-4-10(5-7-20)11-8-12(17)14(19)9-13(11)18;8-6-2-1-5(4-10)7(9)3-6;7-3-1-4(8)6(10)2-5(3)9/h4-8,14-17,25H,9-13,18-20H2,1-3H3;2*1-5,11-14,22H,6-10,15-17H2,(H,39,40);4-6,10-12H,7-9,13H2,1-3H3;1-3,7-9,23H,4-6,10H2;4-5,8,12H,6-7,9-10H2,1-3H3;8H,9-11H2,1-7H3;4,8-9H,5-7H2,1-3H3;1-3,10H,4H2;1-2H/t25-;2*22-;;;12-;;;;/m000..0..../s1
InChIKeyOAQYQEYQWYZYGQ-NEPFNWKCSA-N
XLogP48.63
TPSA430.61 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms272
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004110.55
LogP ≤ 548.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene?
The IUPAC name of tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene (CID 163827378) is tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene.
What is the SMILES notation for tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene?
The canonical SMILES for tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(Br)c(F)cc2F)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(OCc3ccc(Cl)cc3F)c(F)cc2F)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.Fc1cc(Cl)ccc1COc1cc(C2=CCNCC2)c(F)cc1F.Fc1cc(F)c(Br)cc1Br.O=C(O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4cc(OCc5ccc(Cl)cc5F)c(F)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.OCc1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene?
The InChIKey is OAQYQEYQWYZYGQ-NEPFNWKCSA-N. The full InChI is InChI=1S/C35H35ClF3N3O4.2C31H27ClF3N3O4.C23H23ClF3NO3.C18H15ClF3NO.C17H21ClN2O3.C16H28BNO4.C16H18BrF2NO2.C7H6ClFO.C6H2Br2F2/c1-35(2,3)46-34(43)22-5-7-30-31(14-22)42(18-25-10-13-44-25)33(40-30)19-41-11-8-21(9-12-41)26-16-32(29(39)17-28(26)38)45-20-23-4-6-24(36)15-27(23)37;2*32-21-3-1-20(24(33)12-21)17-42-29-13-23(25(34)14-26(29)35)18-5-8-37(9-6-18)16-30-36-27-4-2-19(31(39)40)11-28(27)38(30)15-22-7-10-41-22;1-23(2,3)31-22(29)28-8-6-14(7-9-28)17-11-21(20(27)12-19(17)26)30-13-15-4-5-16(24)10-18(15)25;19-13-2-1-12(15(20)7-13)10-24-18-8-14(16(21)9-17(18)22)11-3-5-23-6-4-11;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)22-15(21)20-6-4-10(5-7-20)11-8-12(17)14(19)9-13(11)18;8-6-2-1-5(4-10)7(9)3-6;7-3-1-4(8)6(10)2-5(3)9/h4-8,14-17,25H,9-13,18-20H2,1-3H3;2*1-5,11-14,22H,6-10,15-17H2,(H,39,40);4-6,10-12H,7-9,13H2,1-3H3;1-3,7-9,23H,4-6,10H2;4-5,8,12H,6-7,9-10H2,1-3H3;8H,9-11H2,1-7H3;4,8-9H,5-7H2,1-3H3;1-3,10H,4H2;1-2H/t25-;2*22-;;;12-;;;;/m000..0..../s1.
What are the key properties of tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene?
tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene has a molecular weight of 4110.55 g/mol, XLogP of 48.63, 42 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4-[5-[(4-chloro-2-fluorophenyl)methoxy]-2,4-difluorophenyl]-1,2,3,6-tetrahydropyridine;1,5-dibromo-2,4-difluorobenzene is sourced from PubChem (CID 163827378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).