8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C131H137Cl3F7N31O3S2 — CID 159335774

IUPAC8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
SMILESC#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@H](C)C(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(F)(F)CO)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.CCCC(Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1
InChIInChI=1S/C37H37ClN8OS.C36H39ClN8OS.C31H32F4N8.C27H29ClF3N7O/c1-2-3-9-32(23-7-5-4-6-8-23)42-35-24(16-39)17-40-36-29(35)14-25(15-31(36)38)41-37(33-18-46(44-43-33)26-10-11-26)30-22-48-34-19-45(13-12-28(30)34)27-20-47-21-27;1-2-6-31(22-7-4-3-5-8-22)41-34-23(15-38)16-39-35-28(34)13-24(14-30(35)37)40-36(32-17-45(43-42-32)25-9-10-25)29-21-47-33-18-44(12-11-27(29)33)26-19-46-20-26;1-7-19-15-37-26-20(14-36)12-21(13-23(26)27(19)39-18(3)29(4,5)6)40-28(22-8-9-25(32)38-17(22)2)24-16-43(42-41-24)30(10-11-30)31(33,34)35;1-6-16-11-32-24-19(23(16)33-13-26(3,4)5)9-17(10-20(24)28)35-25(18-7-8-22(29)34-15(18)2)21-12-38(37-36-21)27(30,31)14-39/h1,4-8,14-15,17-18,22,26-27,32,37,41,43-44H,3,9-13,19-21H2,(H,40,42);3-5,7-8,13-14,16-17,21,25-26,31,36,40,42-43H,2,6,9-12,18-20H2,1H3,(H,39,41);1,8-9,12-13,15-16,18,28,40-42H,10-11H2,2-6H3,(H,37,39);1,7-12,25,35-37,39H,13-14H2,2-5H3,(H,32,33)/t32-,37+;31?,36-;18-,28+;25-/m1110/s1
InChIKeyLFMYISWNKYEQAZ-QEZAHMGVSA-N
MW2497.23 g/mol
LogP24.91
Rot. Bonds37

About 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 159335774) has the molecular formula C131H137Cl3F7N31O3S2 and a molecular weight of 2497.23 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
PubChem CID159335774
Molecular FormulaC131H137Cl3F7N31O3S2
Molecular Weight2497.23 g/mol
Exact Mass2493.99
IUPAC Name8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
SMILESC#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@H](C)C(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(F)(F)CO)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.CCCC(Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1
InChIInChI=1S/C37H37ClN8OS.C36H39ClN8OS.C31H32F4N8.C27H29ClF3N7O/c1-2-3-9-32(23-7-5-4-6-8-23)42-35-24(16-39)17-40-36-29(35)14-25(15-31(36)38)41-37(33-18-46(44-43-33)26-10-11-26)30-22-48-34-19-45(13-12-28(30)34)27-20-47-21-27;1-2-6-31(22-7-4-3-5-8-22)41-34-23(15-38)16-39-35-28(34)13-24(14-30(35)37)40-36(32-17-45(43-42-32)25-9-10-25)29-21-47-33-18-44(12-11-27(29)33)26-19-46-20-26;1-7-19-15-37-26-20(14-36)12-21(13-23(26)27(19)39-18(3)29(4,5)6)40-28(22-8-9-25(32)38-17(22)2)24-16-43(42-41-24)30(10-11-30)31(33,34)35;1-6-16-11-32-24-19(23(16)33-13-26(3,4)5)9-17(10-20(24)28)35-25(18-7-8-22(29)34-15(18)2)21-12-38(37-36-21)27(30,31)14-39/h1,4-8,14-15,17-18,22,26-27,32,37,41,43-44H,3,9-13,19-21H2,(H,40,42);3-5,7-8,13-14,16-17,21,25-26,31,36,40,42-43H,2,6,9-12,18-20H2,1H3,(H,39,41);1,8-9,12-13,15-16,18,28,40-42H,10-11H2,2-6H3,(H,37,39);1,7-12,25,35-37,39H,13-14H2,2-5H3,(H,32,33)/t32-,37+;31?,36-;18-,28+;25-/m1110/s1
InChIKeyLFMYISWNKYEQAZ-QEZAHMGVSA-N
XLogP24.91
TPSA399.32 Ų
H-Bond Donors17
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms177
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002497.23
LogP ≤ 524.91
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?
The IUPAC name of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 159335774) is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@H](C)C(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(F)(F)CO)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.CCCC(Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1.
What is the InChIKey of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?
The InChIKey is LFMYISWNKYEQAZ-QEZAHMGVSA-N. The full InChI is InChI=1S/C37H37ClN8OS.C36H39ClN8OS.C31H32F4N8.C27H29ClF3N7O/c1-2-3-9-32(23-7-5-4-6-8-23)42-35-24(16-39)17-40-36-29(35)14-25(15-31(36)38)41-37(33-18-46(44-43-33)26-10-11-26)30-22-48-34-19-45(13-12-28(30)34)27-20-47-21-27;1-2-6-31(22-7-4-3-5-8-22)41-34-23(15-38)16-39-35-28(34)13-24(14-30(35)37)40-36(32-17-45(43-42-32)25-9-10-25)29-21-47-33-18-44(12-11-27(29)33)26-19-46-20-26;1-7-19-15-37-26-20(14-36)12-21(13-23(26)27(19)39-18(3)29(4,5)6)40-28(22-8-9-25(32)38-17(22)2)24-16-43(42-41-24)30(10-11-30)31(33,34)35;1-6-16-11-32-24-19(23(16)33-13-26(3,4)5)9-17(10-20(24)28)35-25(18-7-8-22(29)34-15(18)2)21-12-38(37-36-21)27(30,31)14-39/h1,4-8,14-15,17-18,22,26-27,32,37,41,43-44H,3,9-13,19-21H2,(H,40,42);3-5,7-8,13-14,16-17,21,25-26,31,36,40,42-43H,2,6,9-12,18-20H2,1H3,(H,39,41);1,8-9,12-13,15-16,18,28,40-42H,10-11H2,2-6H3,(H,37,39);1,7-12,25,35-37,39H,13-14H2,2-5H3,(H,32,33)/t32-,37+;31?,36-;18-,28+;25-/m1110/s1.
What are the key properties of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?
8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2497.23 g/mol, XLogP of 24.91, 37 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-2,2-difluoroethanol;4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159335774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).