1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C119H123Cl2F2N35O3S2 — CID 161133812

About 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 161133812) has the molecular formula C119H123Cl2F2N35O3S2 and a molecular weight of 2264.57 g/mol. Its IUPAC name is 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 161133812
• Molecular Formula: C119H123Cl2F2N35O3S2
• Molecular Weight: 2264.57 g/mol
• Exact Mass: 2261.93
• IUPAC Name: 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(OC)N(C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(c5nnc(C)o5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C#N)CC4)NN3)c3cccc4ncsc34)cc2c1NCC(C)(C)C.CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)NN3)c3cccc4ncsc34)cc12
• InChI: InChI=1S/C32H33FN10O.C30H29ClN8S.C29H30ClN9OS.C28H31FN8O/c1-7-20-15-35-28-21(14-34)12-22(13-24(28)27(20)36-17-31(4,5)6)38-29(23-8-9-26(33)37-18(23)2)25-16-43(42-40-25)32(10-11-32)30-41-39-19(3)44-30;1-5-18-13-33-26-21(25(18)34-16-29(2,3)4)11-19(12-22(26)31)36-27(20-7-6-8-23-28(20)40-17-35-23)24-14-39(38-37-24)30(15-32)9-10-30;1-28(2,3)14-34-23-16(11-31)12-33-24-19(23)9-17(10-20(24)30)36-25(18-5-4-6-21-26(18)41-15-35-21)22-13-39(38-37-22)29(7-8-29)27(32)40;1-8-17-14-31-24-18(13-30)11-19(12-21(24)23(17)32-15-28(3,4)5)34-25(20-9-10-22(29)33-16(20)2)26-27(38-7)37(6)36-35-26/h1,8-9,12-13,15-16,29,38,40,42H,10-11,17H2,2-6H3,(H,35,36);1,6-8,11-14,17,27,36-38H,9-10,16H2,2-4H3,(H,33,34);4-6,9-10,12-13,15,25,36-38H,7-8,14H2,1-3H3,(H2,32,40)(H,33,34);1,9-12,14,25,34-36H,15H2,2-7H3,(H,31,32)/t29-;27-;2*25-/m0000/s1
• InChIKey: UMNNKTYTUHYVHA-MKKTXLBESA-N
• XLogP: 20.88
• TPSA: 494.96 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2264.57
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 161133812) is 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(OC)N(C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(c5nnc(C)o5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C#N)CC4)NN3)c3cccc4ncsc34)cc2c1NCC(C)(C)C.CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)NN3)c3cccc4ncsc34)cc12.

What is the InChIKey of 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is UMNNKTYTUHYVHA-MKKTXLBESA-N. The full InChI is InChI=1S/C32H33FN10O.C30H29ClN8S.C29H30ClN9OS.C28H31FN8O/c1-7-20-15-35-28-21(14-34)12-22(13-24(28)27(20)36-17-31(4,5)6)38-29(23-8-9-26(33)37-18(23)2)25-16-43(42-40-25)32(10-11-32)30-41-39-19(3)44-30;1-5-18-13-33-26-21(25(18)34-16-29(2,3)4)11-19(12-22(26)31)36-27(20-7-6-8-23-28(20)40-17-35-23)24-14-39(38-37-24)30(15-32)9-10-30;1-28(2,3)14-34-23-16(11-31)12-33-24-19(23)9-17(10-20(24)30)36-25(18-5-4-6-21-26(18)41-15-35-21)22-13-39(38-37-22)29(7-8-29)27(32)40;1-8-17-14-31-24-18(13-30)11-19(12-21(24)23(17)32-15-28(3,4)5)34-25(20-9-10-22(29)33-16(20)2)26-27(38-7)37(6)36-35-26/h1,8-9,12-13,15-16,29,38,40,42H,10-11,17H2,2-6H3,(H,35,36);1,6-8,11-14,17,27,36-38H,9-10,16H2,2-4H3,(H,33,34);4-6,9-10,12-13,15,25,36-38H,7-8,14H2,1-3H3,(H2,32,40)(H,33,34);1,9-12,14,25,34-36H,15H2,2-7H3,(H,31,32)/t29-;27-;2*25-/m0000/s1.

What are the key properties of 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2264.57 g/mol, XLogP of 20.88, 30 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide;1-[5-[(S)-1,3-benzothiazol-7-yl-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 161133812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).