[4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate

C253H340F4N30O24 — CID 163439437

IUPAC[4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
SMILESCCC(C)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c2)cn1.CCC(CC)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CC(C)C4)CC3)c2)cn1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5ccn(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5cnn(C(C)(C)C(F)(F)F)c5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)c(F)cn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4ccnc(-c5cnn(C(C)(C)C)c5)c4)(CC2)CC3)cc1C
InChIInChI=1S/C45H63N5O4.C44H61N5O4.C41H52F3N5O4.C41H54FN5O4.2C41H55N5O4/c1-7-43(5,8-2)50-30-36(29-47-50)35-15-24-46-40(28-35)49(41(51)34-9-12-38(13-10-34)54-42(52)48-25-16-32(3)17-26-48)31-44-18-21-45(22-19-44,23-20-44)37-11-14-39(53-6)33(4)27-37;1-7-44(8-2,9-3)49-29-35(26-46-49)34-16-23-45-39(25-34)48(40(50)33-10-13-37(14-11-33)53-41(51)47-27-31(4)28-47)30-42-17-20-43(21-18-42,22-19-42)36-12-15-38(52-6)32(5)24-36;1-27-23-47(24-27)37(51)53-33-9-6-29(7-10-33)36(50)48(35-21-30(12-19-45-35)31-22-46-49(25-31)38(3,4)41(42,43)44)26-39-13-16-40(17-14-39,18-15-39)32-8-11-34(52-5)28(2)20-32;1-27-23-45(24-27)38(49)51-32-10-7-29(8-11-32)37(48)46(36-20-33(34(42)22-43-36)30-21-44-47(25-30)39(3,4)5)26-40-13-16-41(17-14-40,18-15-40)31-9-12-35(50-6)28(2)19-31;1-28-25-44(26-28)38(48)50-33-10-7-30(8-11-33)37(47)45(36-24-31(13-21-42-36)34-14-22-46(43-34)39(3,4)5)27-40-15-18-41(19-16-40,20-17-40)32-9-12-35(49-6)29(2)23-32;1-28-24-44(25-28)38(48)50-34-10-7-30(8-11-34)37(47)45(33-13-20-42-35(22-33)31-23-43-46(26-31)39(3,4)5)27-40-14-17-41(18-15-40,19-16-40)32-9-12-36(49-6)29(2)21-32/h11,14-15,24,27-30,32,34,38H,7-10,12-13,16-23,25-26,31H2,1-6H3;12,15-16,23-26,29,31,33,37H,7-11,13-14,17-22,27-28,30H2,1-6H3;8,11-12,19-22,25,27,29,33H,6-7,9-10,13-18,23-24,26H2,1-5H3;9,12,19-22,25,27,29,32H,7-8,10-11,13-18,23-24,26H2,1-6H3;9,12-14,21-24,28,30,33H,7-8,10-11,15-20,25-27H2,1-6H3;9,12-13,20-23,26,28,30,34H,7-8,10-11,14-19,24-25,27H2,1-6H3
InChIKeyAXGHJTGEPQQHLQ-UHFFFAOYSA-N
MW4261.68 g/mol
LogP53.15
Rot. Bonds56

About [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate

[4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (PubChem CID 163439437) has the molecular formula C253H340F4N30O24 and a molecular weight of 4261.68 g/mol. Its IUPAC name is [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
PubChem CID163439437
Molecular FormulaC253H340F4N30O24
Molecular Weight4261.68 g/mol
Exact Mass4258.62
IUPAC Name[4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
SMILESCCC(C)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c2)cn1.CCC(CC)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CC(C)C4)CC3)c2)cn1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5ccn(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5cnn(C(C)(C)C(F)(F)F)c5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)c(F)cn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4ccnc(-c5cnn(C(C)(C)C)c5)c4)(CC2)CC3)cc1C
InChIInChI=1S/C45H63N5O4.C44H61N5O4.C41H52F3N5O4.C41H54FN5O4.2C41H55N5O4/c1-7-43(5,8-2)50-30-36(29-47-50)35-15-24-46-40(28-35)49(41(51)34-9-12-38(13-10-34)54-42(52)48-25-16-32(3)17-26-48)31-44-18-21-45(22-19-44,23-20-44)37-11-14-39(53-6)33(4)27-37;1-7-44(8-2,9-3)49-29-35(26-46-49)34-16-23-45-39(25-34)48(40(50)33-10-13-37(14-11-33)53-41(51)47-27-31(4)28-47)30-42-17-20-43(21-18-42,22-19-42)36-12-15-38(52-6)32(5)24-36;1-27-23-47(24-27)37(51)53-33-9-6-29(7-10-33)36(50)48(35-21-30(12-19-45-35)31-22-46-49(25-31)38(3,4)41(42,43)44)26-39-13-16-40(17-14-39,18-15-39)32-8-11-34(52-5)28(2)20-32;1-27-23-45(24-27)38(49)51-32-10-7-29(8-11-32)37(48)46(36-20-33(34(42)22-43-36)30-21-44-47(25-30)39(3,4)5)26-40-13-16-41(17-14-40,18-15-40)31-9-12-35(50-6)28(2)19-31;1-28-25-44(26-28)38(48)50-33-10-7-30(8-11-33)37(47)45(36-24-31(13-21-42-36)34-14-22-46(43-34)39(3,4)5)27-40-15-18-41(19-16-40,20-17-40)32-9-12-35(49-6)29(2)23-32;1-28-24-44(25-28)38(48)50-34-10-7-30(8-11-34)37(47)45(33-13-20-42-35(22-33)31-23-43-46(26-31)39(3,4)5)27-40-14-17-41(18-15-40,19-16-40)32-9-12-36(49-6)29(2)21-32/h11,14-15,24,27-30,32,34,38H,7-10,12-13,16-23,25-26,31H2,1-6H3;12,15-16,23-26,29,31,33,37H,7-11,13-14,17-22,27-28,30H2,1-6H3;8,11-12,19-22,25,27,29,33H,6-7,9-10,13-18,23-24,26H2,1-5H3;9,12,19-22,25,27,29,32H,7-8,10-11,13-18,23-24,26H2,1-6H3;9,12-14,21-24,28,30,33H,7-8,10-11,15-20,25-27H2,1-6H3;9,12-13,20-23,26,28,30,34H,7-8,10-11,14-19,24-25,27H2,1-6H3
InChIKeyAXGHJTGEPQQHLQ-UHFFFAOYSA-N
XLogP53.15
TPSA538.74 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds56
Heavy Atoms311
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004261.68
LogP ≤ 553.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Analyze [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
The IUPAC name of [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (CID 163439437) is [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is CCC(C)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c2)cn1.CCC(CC)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CC(C)C4)CC3)c2)cn1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5ccn(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5cnn(C(C)(C)C(F)(F)F)c5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)c(F)cn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4ccnc(-c5cnn(C(C)(C)C)c5)c4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
The InChIKey is AXGHJTGEPQQHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N5O4.C44H61N5O4.C41H52F3N5O4.C41H54FN5O4.2C41H55N5O4/c1-7-43(5,8-2)50-30-36(29-47-50)35-15-24-46-40(28-35)49(41(51)34-9-12-38(13-10-34)54-42(52)48-25-16-32(3)17-26-48)31-44-18-21-45(22-19-44,23-20-44)37-11-14-39(53-6)33(4)27-37;1-7-44(8-2,9-3)49-29-35(26-46-49)34-16-23-45-39(25-34)48(40(50)33-10-13-37(14-11-33)53-41(51)47-27-31(4)28-47)30-42-17-20-43(21-18-42,22-19-42)36-12-15-38(52-6)32(5)24-36;1-27-23-47(24-27)37(51)53-33-9-6-29(7-10-33)36(50)48(35-21-30(12-19-45-35)31-22-46-49(25-31)38(3,4)41(42,43)44)26-39-13-16-40(17-14-39,18-15-39)32-8-11-34(52-5)28(2)20-32;1-27-23-45(24-27)38(49)51-32-10-7-29(8-11-32)37(48)46(36-20-33(34(42)22-43-36)30-21-44-47(25-30)39(3,4)5)26-40-13-16-41(17-14-40,18-15-40)31-9-12-35(50-6)28(2)19-31;1-28-25-44(26-28)38(48)50-33-10-7-30(8-11-33)37(47)45(36-24-31(13-21-42-36)34-14-22-46(43-34)39(3,4)5)27-40-15-18-41(19-16-40,20-17-40)32-9-12-35(49-6)29(2)23-32;1-28-24-44(25-28)38(48)50-34-10-7-30(8-11-34)37(47)45(33-13-20-42-35(22-33)31-23-43-46(26-31)39(3,4)5)27-40-14-17-41(18-15-40,19-16-40)32-9-12-36(49-6)29(2)21-32/h11,14-15,24,27-30,32,34,38H,7-10,12-13,16-23,25-26,31H2,1-6H3;12,15-16,23-26,29,31,33,37H,7-11,13-14,17-22,27-28,30H2,1-6H3;8,11-12,19-22,25,27,29,33H,6-7,9-10,13-18,23-24,26H2,1-5H3;9,12,19-22,25,27,29,32H,7-8,10-11,13-18,23-24,26H2,1-6H3;9,12-14,21-24,28,30,33H,7-8,10-11,15-20,25-27H2,1-6H3;9,12-13,20-23,26,28,30,34H,7-8,10-11,14-19,24-25,27H2,1-6H3.
What are the key properties of [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
[4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate has a molecular weight of 4261.68 g/mol, XLogP of 53.15, 56 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1-tert-butylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[2-(1-tert-butylpyrazol-4-yl)-4-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-[1-(3-ethylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is sourced from PubChem (CID 163439437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).