4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone

C153H212F2N30O19S7 — CID 157050633

IUPAC4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N(C)C(C)(C)CO)nc2C(=O)N2C3CCC2CC3)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N(C)C(C)C(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)cn1.CC[C@H](Nc1cc(C)c(-c2sc(C(=O)NC3COC3)nc2C(=O)N2CCCC[C@@H]2C)cn1)C1CC1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N2CC(C)(O)C2)nc1C(=O)N1C2CCC1CC2.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N2CC3(C2)CS(=O)(=O)C3)nc1C(=O)N1CCCC[C@@H]1C.Cc1cc(NCC(C)(C)C)ncc1-c1sc(C(=O)NC(C)(C)CO)nc1C(=O)N1CC(F)(F)C[C@@H]1C
InChIInChI=1S/C27H41N5O3S.C26H35N5O3S.C26H37N5O3S.C25H35F2N5O3S.C25H33N5O4S2.C24H31N5O3S/c1-9-17(3)29-21-14-16(2)20(15-28-21)23-22(25(33)32-13-11-10-12-18(32)4)30-24(36-23)26(34)31(8)19(5)27(6,7)35;1-4-20(17-8-9-17)29-21-11-15(2)19(12-27-21)23-22(26(33)31-10-6-5-7-16(31)3)30-25(35-23)24(32)28-18-13-34-14-18;1-7-16(3)28-20-12-15(2)19(13-27-20)22-21(24(33)31-17-8-9-18(31)11-10-17)29-23(35-22)25(34)30(6)26(4,5)14-32;1-14-8-17(29-11-23(3,4)5)28-10-16(14)19-18(22(35)32-12-25(26,27)9-15(32)2)30-21(36-19)20(34)31-24(6,7)13-33;1-15(2)27-19-9-16(3)18(10-26-19)21-20(23(31)30-8-6-5-7-17(30)4)28-22(35-21)24(32)29-11-25(12-29)13-36(33,34)14-25;1-13(2)26-18-9-14(3)17(10-25-18)20-19(22(30)29-15-5-6-16(29)8-7-15)27-21(33-20)23(31)28-11-24(4,32)12-28/h14-15,17-19,35H,9-13H2,1-8H3,(H,28,29);11-12,16-18,20H,4-10,13-14H2,1-3H3,(H,27,29)(H,28,32);12-13,16-18,32H,7-11,14H2,1-6H3,(H,27,28);8,10,15,33H,9,11-13H2,1-7H3,(H,28,29)(H,31,34);9-10,15,17H,5-8,11-14H2,1-4H3,(H,26,27);9-10,13,15-16,32H,5-8,11-12H2,1-4H3,(H,25,26)/t17-,18+,19?;16-,20-;16-,17?,18?;15-;17-;/m10100./s1
InChIKeyAADVLDVDYGUKGQ-AGRUYLCYSA-N
MW3038.03 g/mol
LogP24.43
Rot. Bonds41

About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 157050633) has the molecular formula C153H212F2N30O19S7 and a molecular weight of 3038.03 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID157050633
Molecular FormulaC153H212F2N30O19S7
Molecular Weight3038.03 g/mol
Exact Mass3035.46
IUPAC Name4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N(C)C(C)(C)CO)nc2C(=O)N2C3CCC2CC3)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N(C)C(C)C(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)cn1.CC[C@H](Nc1cc(C)c(-c2sc(C(=O)NC3COC3)nc2C(=O)N2CCCC[C@@H]2C)cn1)C1CC1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N2CC(C)(O)C2)nc1C(=O)N1C2CCC1CC2.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N2CC3(C2)CS(=O)(=O)C3)nc1C(=O)N1CCCC[C@@H]1C.Cc1cc(NCC(C)(C)C)ncc1-c1sc(C(=O)NC(C)(C)CO)nc1C(=O)N1CC(F)(F)C[C@@H]1C
InChIInChI=1S/C27H41N5O3S.C26H35N5O3S.C26H37N5O3S.C25H35F2N5O3S.C25H33N5O4S2.C24H31N5O3S/c1-9-17(3)29-21-14-16(2)20(15-28-21)23-22(25(33)32-13-11-10-12-18(32)4)30-24(36-23)26(34)31(8)19(5)27(6,7)35;1-4-20(17-8-9-17)29-21-11-15(2)19(12-27-21)23-22(26(33)31-10-6-5-7-16(31)3)30-25(35-23)24(32)28-18-13-34-14-18;1-7-16(3)28-20-12-15(2)19(13-27-20)22-21(24(33)31-17-8-9-18(31)11-10-17)29-23(35-22)25(34)30(6)26(4,5)14-32;1-14-8-17(29-11-23(3,4)5)28-10-16(14)19-18(22(35)32-12-25(26,27)9-15(32)2)30-21(36-19)20(34)31-24(6,7)13-33;1-15(2)27-19-9-16(3)18(10-26-19)21-20(23(31)30-8-6-5-7-17(30)4)28-22(35-21)24(32)29-11-25(12-29)13-36(33,34)14-25;1-13(2)26-18-9-14(3)17(10-25-18)20-19(22(30)29-15-5-6-16(29)8-7-15)27-21(33-20)23(31)28-11-24(4,32)12-28/h14-15,17-19,35H,9-13H2,1-8H3,(H,28,29);11-12,16-18,20H,4-10,13-14H2,1-3H3,(H,27,29)(H,28,32);12-13,16-18,32H,7-11,14H2,1-6H3,(H,27,28);8,10,15,33H,9,11-13H2,1-7H3,(H,28,29)(H,31,34);9-10,15,17H,5-8,11-14H2,1-4H3,(H,26,27);9-10,13,15-16,32H,5-8,11-12H2,1-4H3,(H,25,26)/t17-,18+,19?;16-,20-;16-,17?,18?;15-;17-;/m10100./s1
InChIKeyAADVLDVDYGUKGQ-AGRUYLCYSA-N
XLogP24.43
TPSA612.45 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds41
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003038.03
LogP ≤ 524.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

Analyze 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (CID 157050633) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N(C)C(C)(C)CO)nc2C(=O)N2C3CCC2CC3)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N(C)C(C)C(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)cn1.CC[C@H](Nc1cc(C)c(-c2sc(C(=O)NC3COC3)nc2C(=O)N2CCCC[C@@H]2C)cn1)C1CC1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N2CC(C)(O)C2)nc1C(=O)N1C2CCC1CC2.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N2CC3(C2)CS(=O)(=O)C3)nc1C(=O)N1CCCC[C@@H]1C.Cc1cc(NCC(C)(C)C)ncc1-c1sc(C(=O)NC(C)(C)CO)nc1C(=O)N1CC(F)(F)C[C@@H]1C.
What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is AADVLDVDYGUKGQ-AGRUYLCYSA-N. The full InChI is InChI=1S/C27H41N5O3S.C26H35N5O3S.C26H37N5O3S.C25H35F2N5O3S.C25H33N5O4S2.C24H31N5O3S/c1-9-17(3)29-21-14-16(2)20(15-28-21)23-22(25(33)32-13-11-10-12-18(32)4)30-24(36-23)26(34)31(8)19(5)27(6,7)35;1-4-20(17-8-9-17)29-21-11-15(2)19(12-27-21)23-22(26(33)31-10-6-5-7-16(31)3)30-25(35-23)24(32)28-18-13-34-14-18;1-7-16(3)28-20-12-15(2)19(13-27-20)22-21(24(33)31-17-8-9-18(31)11-10-17)29-23(35-22)25(34)30(6)26(4,5)14-32;1-14-8-17(29-11-23(3,4)5)28-10-16(14)19-18(22(35)32-12-25(26,27)9-15(32)2)30-21(36-19)20(34)31-24(6,7)13-33;1-15(2)27-19-9-16(3)18(10-26-19)21-20(23(31)30-8-6-5-7-17(30)4)28-22(35-21)24(32)29-11-25(12-29)13-36(33,34)14-25;1-13(2)26-18-9-14(3)17(10-25-18)20-19(22(30)29-15-5-6-16(29)8-7-15)27-21(33-20)23(31)28-11-24(4,32)12-28/h14-15,17-19,35H,9-13H2,1-8H3,(H,28,29);11-12,16-18,20H,4-10,13-14H2,1-3H3,(H,27,29)(H,28,32);12-13,16-18,32H,7-11,14H2,1-6H3,(H,27,28);8,10,15,33H,9,11-13H2,1-7H3,(H,28,29)(H,31,34);9-10,15,17H,5-8,11-14H2,1-4H3,(H,26,27);9-10,13,15-16,32H,5-8,11-12H2,1-4H3,(H,25,26)/t17-,18+,19?;16-,20-;16-,17?,18?;15-;17-;/m10100./s1.
What are the key properties of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 3038.03 g/mol, XLogP of 24.43, 41 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;7-azabicyclo[2.2.1]heptan-7-yl-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]methanone;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(1S)-1-cyclopropylpropyl]amino]-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[6-(2,2-dimethylpropylamino)-4-methyl-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-2-carboxamide;[2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 157050633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).