5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

C163H169F18N51O10S6 — CID 159272683

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCOC1(C)CCN(c2cnc(C(=O)Nc3csc(-c4nccn4[C@@H](C)C(F)(F)F)n3)cc2-n2cnc(C3CC3)c2)CC1.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC4CC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC4CN(C)CC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCOCC3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4C(=O)OCC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4CCCC4C3)cn2)cs1)C(F)(F)F
InChIInChI=1S/2C28H30F3N9OS.C28H31F3N8O2S.C27H26F3N9O3S.C26H27F3N8O2S.C26H25F3N8OS/c1-16(28(29,30)31)40-6-5-32-25(40)27-36-24(14-42-27)35-26(41)20-7-22(39-13-21(34-15-39)17-3-4-17)23(8-33-20)38-11-18-9-37(2)10-19(18)12-38;1-17(28(29,30)31)40-8-6-32-25(40)27-36-24(15-42-27)35-26(41)20-11-22(39-14-21(34-16-39)18-4-5-18)23(12-33-20)38-10-9-37-7-2-3-19(37)13-38;1-17(28(29,30)31)39-11-8-32-24(39)26-36-23(15-42-26)35-25(40)19-12-21(38-14-20(34-16-38)18-4-5-18)22(13-33-19)37-9-6-27(2,41-3)7-10-37;1-15(27(28,29)30)38-5-4-31-23(38)25-35-22(13-43-25)34-24(40)18-8-20(37-11-19(33-14-37)16-2-3-16)21(9-32-18)36-6-7-39-17(10-36)12-42-26(39)41;1-16(26(27,28)29)37-7-5-30-23(37)25-34-22(14-40-25)33-24(38)18-11-20(36-13-19(32-15-36)17-3-4-17)21(12-31-18)35-6-2-9-39-10-8-35;1-14(26(27,28)29)37-5-4-30-23(37)25-34-22(12-39-25)33-24(38)18-7-20(36-11-19(32-13-36)15-2-3-15)21(8-31-18)35-9-16-6-17(16)10-35/h5-8,13-19H,3-4,9-12H2,1-2H3,(H,35,41);6,8,11-12,14-19H,2-5,7,9-10,13H2,1H3,(H,35,41);8,11-18H,4-7,9-10H2,1-3H3,(H,35,40);4-5,8-9,11,13-17H,2-3,6-7,10,12H2,1H3,(H,34,40);5,7,11-17H,2-4,6,8-10H2,1H3,(H,33,38);4-5,7-8,11-17H,2-3,6,9-10H2,1H3,(H,33,38)/t16-,18?,19?;17-,19?;17-;15-,17?;16-;14-,16?,17?/m000000/s1
InChIKeyKXXHRBIGNFYARR-LZAKILQASA-N
MW3536.86 g/mol
LogP30.65
Rot. Bonds43

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 159272683) has the molecular formula C163H169F18N51O10S6 and a molecular weight of 3536.86 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID159272683
Molecular FormulaC163H169F18N51O10S6
Molecular Weight3536.86 g/mol
Exact Mass3534.23
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCOC1(C)CCN(c2cnc(C(=O)Nc3csc(-c4nccn4[C@@H](C)C(F)(F)F)n3)cc2-n2cnc(C3CC3)c2)CC1.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC4CC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC4CN(C)CC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCOCC3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4C(=O)OCC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4CCCC4C3)cn2)cs1)C(F)(F)F
InChIInChI=1S/2C28H30F3N9OS.C28H31F3N8O2S.C27H26F3N9O3S.C26H27F3N8O2S.C26H25F3N8OS/c1-16(28(29,30)31)40-6-5-32-25(40)27-36-24(14-42-27)35-26(41)20-7-22(39-13-21(34-15-39)17-3-4-17)23(8-33-20)38-11-18-9-37(2)10-19(18)12-38;1-17(28(29,30)31)40-8-6-32-25(40)27-36-24(15-42-27)35-26(41)20-11-22(39-14-21(34-16-39)18-4-5-18)23(12-33-20)38-10-9-37-7-2-3-19(37)13-38;1-17(28(29,30)31)39-11-8-32-24(39)26-36-23(15-42-26)35-25(40)19-12-21(38-14-20(34-16-38)18-4-5-18)22(13-33-19)37-9-6-27(2,41-3)7-10-37;1-15(27(28,29)30)38-5-4-31-23(38)25-35-22(13-43-25)34-24(40)18-8-20(37-11-19(33-14-37)16-2-3-16)21(9-32-18)36-6-7-39-17(10-36)12-42-26(39)41;1-16(26(27,28)29)37-7-5-30-23(37)25-34-22(14-40-25)33-24(38)18-11-20(36-13-19(32-15-36)17-3-4-17)21(12-31-18)35-6-2-9-39-10-8-35;1-14(26(27,28)29)37-5-4-30-23(37)25-34-22(12-39-25)33-24(38)18-7-20(36-11-19(32-13-36)15-2-3-15)21(8-31-18)35-9-16-6-17(16)10-35/h5-8,13-19H,3-4,9-12H2,1-2H3,(H,35,41);6,8,11-12,14-19H,2-5,7,9-10,13H2,1H3,(H,35,41);8,11-18H,4-7,9-10H2,1-3H3,(H,35,40);4-5,8-9,11,13-17H,2-3,6-7,10,12H2,1H3,(H,34,40);5,7,11-17H,2-4,6,8-10H2,1H3,(H,33,38);4-5,7-8,11-17H,2-3,6,9-10H2,1H3,(H,33,38)/t16-,18?,19?;17-,19?;17-;15-,17?;16-;14-,16?,17?/m000000/s1
InChIKeyKXXHRBIGNFYARR-LZAKILQASA-N
XLogP30.65
TPSA617.04 Ų
H-Bond Donors6
H-Bond Acceptors60
Rotatable Bonds43
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003536.86
LogP ≤ 530.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1060

Analyze 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide with MolForge

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What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 159272683) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is COC1(C)CCN(c2cnc(C(=O)Nc3csc(-c4nccn4[C@@H](C)C(F)(F)F)n3)cc2-n2cnc(C3CC3)c2)CC1.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC4CC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC4CN(C)CC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCOCC3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4C(=O)OCC4C3)cn2)cs1)C(F)(F)F.C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4CCCC4C3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is KXXHRBIGNFYARR-LZAKILQASA-N. The full InChI is InChI=1S/2C28H30F3N9OS.C28H31F3N8O2S.C27H26F3N9O3S.C26H27F3N8O2S.C26H25F3N8OS/c1-16(28(29,30)31)40-6-5-32-25(40)27-36-24(14-42-27)35-26(41)20-7-22(39-13-21(34-15-39)17-3-4-17)23(8-33-20)38-11-18-9-37(2)10-19(18)12-38;1-17(28(29,30)31)40-8-6-32-25(40)27-36-24(15-42-27)35-26(41)20-11-22(39-14-21(34-16-39)18-4-5-18)23(12-33-20)38-10-9-37-7-2-3-19(37)13-38;1-17(28(29,30)31)39-11-8-32-24(39)26-36-23(15-42-26)35-25(40)19-12-21(38-14-20(34-16-38)18-4-5-18)22(13-33-19)37-9-6-27(2,41-3)7-10-37;1-15(27(28,29)30)38-5-4-31-23(38)25-35-22(13-43-25)34-24(40)18-8-20(37-11-19(33-14-37)16-2-3-16)21(9-32-18)36-6-7-39-17(10-36)12-42-26(39)41;1-16(26(27,28)29)37-7-5-30-23(37)25-34-22(14-40-25)33-24(38)18-11-20(36-13-19(32-15-36)17-3-4-17)21(12-31-18)35-6-2-9-39-10-8-35;1-14(26(27,28)29)37-5-4-30-23(37)25-34-22(12-39-25)33-24(38)18-7-20(36-11-19(32-13-36)15-2-3-15)21(8-31-18)35-9-16-6-17(16)10-35/h5-8,13-19H,3-4,9-12H2,1-2H3,(H,35,41);6,8,11-12,14-19H,2-5,7,9-10,13H2,1H3,(H,35,41);8,11-18H,4-7,9-10H2,1-3H3,(H,35,40);4-5,8-9,11,13-17H,2-3,6-7,10,12H2,1H3,(H,34,40);5,7,11-17H,2-4,6,8-10H2,1H3,(H,33,38);4-5,7-8,11-17H,2-3,6,9-10H2,1H3,(H,33,38)/t16-,18?,19?;17-,19?;17-;15-,17?;16-;14-,16?,17?/m000000/s1.
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 3536.86 g/mol, XLogP of 30.65, 43 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;5-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(1,4-oxazepan-4-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 159272683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).