6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C133H138Cl6F8N32O3S — CID 158690781

IUPAC6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
SMILESC#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nccnc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1C(C)(C)C1(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc2c1Nc1cccc(Cl)c1F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C6COC6)CC5)NN4)c4cocn4)cc23)c(F)c1Cl
InChIInChI=1S/C39H43Cl2FN8OS.C32H35ClF3N7.C31H30Cl2FN9O2.C31H30ClF3N8/c1-5-23-17-43-37-28(36(23)45-32-8-6-7-30(40)35(32)42)15-24(16-31(37)41)44-38(29-22-52-34-19-48(12-11-27(29)34)26-20-51-21-26)33-18-50(47-46-33)25-9-13-49(14-10-25)39(2,3)4;1-7-18-14-37-27-21(26(18)38-15-24-30(3,4)31(24,5)6)12-19(13-22(27)33)40-28(20-8-9-25(34)39-17(20)2)23-16-43(42-41-23)32(10-11-32)29(35)36;1-17-2-3-24(28(34)27(17)33)39-29-18(10-35)11-36-30-22(29)8-19(9-23(30)32)38-31(26-15-45-16-37-26)25-12-43(41-40-25)20-4-6-42(7-5-20)21-13-44-14-21;1-5-18-15-38-26-21(25(18)39-17-29(2,3)4)13-19(14-22(26)32)40-28(20-7-6-8-23-27(20)37-12-11-36-23)24-16-43(42-41-24)30(9-10-30)31(33,34)35/h1,6-8,15-18,22,25-26,38,44,46-47H,9-14,19-21H2,2-4H3,(H,43,45);1,8-9,12-14,16,24,28-29,40-42H,10-11,15H2,2-6H3,(H,37,38);2-3,8-9,11-12,15-16,20-21,31,38,40-41H,4-7,13-14H2,1H3,(H,36,39);1,6-8,11-16,28,40-42H,9-10,17H2,2-4H3,(H,38,39)/t38-;28-;31-;28-/m0010/s1
InChIKeyIGIALXQPPVLLSB-CNCVJSRQSA-N
MW2629.56 g/mol
LogP27.19
Rot. Bonds32

About 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 158690781) has the molecular formula C133H138Cl6F8N32O3S and a molecular weight of 2629.56 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
PubChem CID158690781
Molecular FormulaC133H138Cl6F8N32O3S
Molecular Weight2629.56 g/mol
Exact Mass2624.94
IUPAC Name6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
SMILESC#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nccnc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1C(C)(C)C1(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc2c1Nc1cccc(Cl)c1F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C6COC6)CC5)NN4)c4cocn4)cc23)c(F)c1Cl
InChIInChI=1S/C39H43Cl2FN8OS.C32H35ClF3N7.C31H30Cl2FN9O2.C31H30ClF3N8/c1-5-23-17-43-37-28(36(23)45-32-8-6-7-30(40)35(32)42)15-24(16-31(37)41)44-38(29-22-52-34-19-48(12-11-27(29)34)26-20-51-21-26)33-18-50(47-46-33)25-9-13-49(14-10-25)39(2,3)4;1-7-18-14-37-27-21(26(18)38-15-24-30(3,4)31(24,5)6)12-19(13-22(27)33)40-28(20-8-9-25(34)39-17(20)2)23-16-43(42-41-23)32(10-11-32)29(35)36;1-17-2-3-24(28(34)27(17)33)39-29-18(10-35)11-36-30-22(29)8-19(9-23(30)32)38-31(26-15-45-16-37-26)25-12-43(41-40-25)20-4-6-42(7-5-20)21-13-44-14-21;1-5-18-15-38-26-21(25(18)39-17-29(2,3)4)13-19(14-22(26)32)40-28(20-7-6-8-23-27(20)37-12-11-36-23)24-16-43(42-41-24)30(9-10-30)31(33,34)35/h1,6-8,15-18,22,25-26,38,44,46-47H,9-14,19-21H2,2-4H3,(H,43,45);1,8-9,12-14,16,24,28-29,40-42H,10-11,15H2,2-6H3,(H,37,38);2-3,8-9,11-12,15-16,20-21,31,38,40-41H,4-7,13-14H2,1H3,(H,36,39);1,6-8,11-16,28,40-42H,9-10,17H2,2-4H3,(H,38,39)/t38-;28-;31-;28-/m0010/s1
InChIKeyIGIALXQPPVLLSB-CNCVJSRQSA-N
XLogP27.19
TPSA373.67 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms183
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002629.56
LogP ≤ 527.19
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?
The IUPAC name of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 158690781) is 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.
What is the SMILES notation for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?
The canonical SMILES for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nccnc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1C(C)(C)C1(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc2c1Nc1cccc(Cl)c1F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C6COC6)CC5)NN4)c4cocn4)cc23)c(F)c1Cl.
What is the InChIKey of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?
The InChIKey is IGIALXQPPVLLSB-CNCVJSRQSA-N. The full InChI is InChI=1S/C39H43Cl2FN8OS.C32H35ClF3N7.C31H30Cl2FN9O2.C31H30ClF3N8/c1-5-23-17-43-37-28(36(23)45-32-8-6-7-30(40)35(32)42)15-24(16-31(37)41)44-38(29-22-52-34-19-48(12-11-27(29)34)26-20-51-21-26)33-18-50(47-46-33)25-9-13-49(14-10-25)39(2,3)4;1-7-18-14-37-27-21(26(18)38-15-24-30(3,4)31(24,5)6)12-19(13-22(27)33)40-28(20-8-9-25(34)39-17(20)2)23-16-43(42-41-23)32(10-11-32)29(35)36;1-17-2-3-24(28(34)27(17)33)39-29-18(10-35)11-36-30-22(29)8-19(9-23(30)32)38-31(26-15-45-16-37-26)25-12-43(41-40-25)20-4-6-42(7-5-20)21-13-44-14-21;1-5-18-15-38-26-21(25(18)39-17-29(2,3)4)13-19(14-22(26)32)40-28(20-7-6-8-23-27(20)37-12-11-36-23)24-16-43(42-41-24)30(9-10-30)31(33,34)35/h1,6-8,15-18,22,25-26,38,44,46-47H,9-14,19-21H2,2-4H3,(H,43,45);1,8-9,12-14,16,24,28-29,40-42H,10-11,15H2,2-6H3,(H,37,38);2-3,8-9,11-12,15-16,20-21,31,38,40-41H,4-7,13-14H2,1H3,(H,36,39);1,6-8,11-16,28,40-42H,9-10,17H2,2-4H3,(H,38,39)/t38-;28-;31-;28-/m0010/s1.
What are the key properties of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?
6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2629.56 g/mol, XLogP of 27.19, 32 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinoxalin-5-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 158690781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).