4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

C145H198F4N30O19S6 — CID 160827600

IUPAC4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESCc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N2CC(CO)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N2CC(O)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NC2CC(O)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N[C@@H](C)C(C)(C)O)nc1C(=O)N1CC(F)(F)C[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N[C@H](C)C(C)(C)O)nc1C(=O)N1CC(F)(F)C[C@@H]1C.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@H]2COC[C@H]2O)nc1C(=O)N1C2CCC1CC2
InChIInChI=1S/2C25H35F2N5O3S.C24H31N5O4S.2C24H33N5O3S.C23H31N5O3S/c2*1-13-9-17(31-23(4,5)6)28-11-16(13)19-18(22(34)32-12-25(26,27)10-14(32)2)30-21(36-19)20(33)29-15(3)24(7,8)35;1-12(2)26-19-8-13(3)16(9-25-19)21-20(24(32)29-14-4-5-15(29)7-6-14)28-23(34-21)22(31)27-17-10-33-11-18(17)30;1-14-9-18(27-24(3,4)5)25-10-17(14)20-19(22(31)29-8-6-7-15(29)2)26-21(33-20)23(32)28-11-16(12-28)13-30;1-13-9-18(28-24(3,4)5)25-12-17(13)20-19(23(32)29-8-6-7-14(29)2)27-22(33-20)21(31)26-15-10-16(30)11-15;1-13-9-17(26-23(3,4)5)24-10-16(13)19-18(21(30)28-8-6-7-14(28)2)25-20(32-19)22(31)27-11-15(29)12-27/h2*9,11,14-15,35H,10,12H2,1-8H3,(H,28,31)(H,29,33);8-9,12,14-15,17-18,30H,4-7,10-11H2,1-3H3,(H,25,26)(H,27,31);9-10,15-16,30H,6-8,11-13H2,1-5H3,(H,25,27);9,12,14-16,30H,6-8,10-11H2,1-5H3,(H,25,28)(H,26,31);9-10,14-15,29H,6-8,11-12H2,1-5H3,(H,24,26)/t14-,15+;14-,15-;14?,15?,17-,18+;15-;14-,15?,16?;14-/m000000/s1
InChIKeySGJRXJOOMZJSRC-OMLUTOQPSA-N
MW2933.76 g/mol
LogP21.74
Rot. Bonds32

About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 160827600) has the molecular formula C145H198F4N30O19S6 and a molecular weight of 2933.76 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
PubChem CID160827600
Molecular FormulaC145H198F4N30O19S6
Molecular Weight2933.76 g/mol
Exact Mass2931.37
IUPAC Name4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESCc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N2CC(CO)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N2CC(O)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NC2CC(O)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N[C@@H](C)C(C)(C)O)nc1C(=O)N1CC(F)(F)C[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N[C@H](C)C(C)(C)O)nc1C(=O)N1CC(F)(F)C[C@@H]1C.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@H]2COC[C@H]2O)nc1C(=O)N1C2CCC1CC2
InChIInChI=1S/2C25H35F2N5O3S.C24H31N5O4S.2C24H33N5O3S.C23H31N5O3S/c2*1-13-9-17(31-23(4,5)6)28-11-16(13)19-18(22(34)32-12-25(26,27)10-14(32)2)30-21(36-19)20(33)29-15(3)24(7,8)35;1-12(2)26-19-8-13(3)16(9-25-19)21-20(24(32)29-14-4-5-15(29)7-6-14)28-23(34-21)22(31)27-17-10-33-11-18(17)30;1-14-9-18(27-24(3,4)5)25-10-17(14)20-19(22(31)29-8-6-7-15(29)2)26-21(33-20)23(32)28-11-16(12-28)13-30;1-13-9-18(28-24(3,4)5)25-12-17(13)20-19(23(32)29-8-6-7-14(29)2)27-22(33-20)21(31)26-15-10-16(30)11-15;1-13-9-17(26-23(3,4)5)24-10-16(13)19-18(21(30)28-8-6-7-14(28)2)25-20(32-19)22(31)27-11-15(29)12-27/h2*9,11,14-15,35H,10,12H2,1-8H3,(H,28,31)(H,29,33);8-9,12,14-15,17-18,30H,4-7,10-11H2,1-3H3,(H,25,26)(H,27,31);9-10,15-16,30H,6-8,11-13H2,1-5H3,(H,25,27);9,12,14-16,30H,6-8,10-11H2,1-5H3,(H,25,28)(H,26,31);9-10,14-15,29H,6-8,11-12H2,1-5H3,(H,24,26)/t14-,15+;14-,15-;14?,15?,17-,18+;15-;14-,15?,16?;14-/m000000/s1
InChIKeySGJRXJOOMZJSRC-OMLUTOQPSA-N
XLogP21.74
TPSA636.35 Ų
H-Bond Donors16
H-Bond Acceptors43
Rotatable Bonds32
Heavy Atoms204
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002933.76
LogP ≤ 521.74
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1043

Analyze 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-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)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 160827600) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N2CC(CO)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N2CC(O)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NC2CC(O)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N[C@@H](C)C(C)(C)O)nc1C(=O)N1CC(F)(F)C[C@@H]1C.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)N[C@H](C)C(C)(C)O)nc1C(=O)N1CC(F)(F)C[C@@H]1C.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@H]2COC[C@H]2O)nc1C(=O)N1C2CCC1CC2.
What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is SGJRXJOOMZJSRC-OMLUTOQPSA-N. The full InChI is InChI=1S/2C25H35F2N5O3S.C24H31N5O4S.2C24H33N5O3S.C23H31N5O3S/c2*1-13-9-17(31-23(4,5)6)28-11-16(13)19-18(22(34)32-12-25(26,27)10-14(32)2)30-21(36-19)20(33)29-15(3)24(7,8)35;1-12(2)26-19-8-13(3)16(9-25-19)21-20(24(32)29-14-4-5-15(29)7-6-14)28-23(34-21)22(31)27-17-10-33-11-18(17)30;1-14-9-18(27-24(3,4)5)25-10-17(14)20-19(22(31)29-8-6-7-15(29)2)26-21(33-20)23(32)28-11-16(12-28)13-30;1-13-9-18(28-24(3,4)5)25-12-17(13)20-19(23(32)29-8-6-7-14(29)2)27-22(33-20)21(31)26-15-10-16(30)11-15;1-13-9-17(26-23(3,4)5)24-10-16(13)19-18(21(30)28-8-6-7-14(28)2)25-20(32-19)22(31)27-11-15(29)12-27/h2*9,11,14-15,35H,10,12H2,1-8H3,(H,28,31)(H,29,33);8-9,12,14-15,17-18,30H,4-7,10-11H2,1-3H3,(H,25,26)(H,27,31);9-10,15-16,30H,6-8,11-13H2,1-5H3,(H,25,27);9,12,14-16,30H,6-8,10-11H2,1-5H3,(H,25,28)(H,26,31);9-10,14-15,29H,6-8,11-12H2,1-5H3,(H,24,26)/t14-,15+;14-,15-;14?,15?,17-,18+;15-;14-,15?,16?;14-/m000000/s1.
What are the key properties of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 2933.76 g/mol, XLogP of 21.74, 32 rotatable bonds, 16 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)-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone;5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;[5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-2-[3-(hydroxymethyl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 160827600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).