8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide

C117H127Cl2F8IN30O2 — CID 158238333

About 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide

8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 158238333) has the molecular formula C117H127Cl2F8IN30O2 and a molecular weight of 2335.30 g/mol. Its IUPAC name is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 158238333
• Molecular Formula: C117H127Cl2F8IN30O2
• Molecular Weight: 2335.30 g/mol
• Exact Mass: 2332.91
• IUPAC Name: 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(I)N(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(OC)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(F)cc(N[C@H](C3=CN(C4(C#N)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(F)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C30H33ClF3N7O.C29H32ClFIN7.C29H32F2N8O.C29H30F2N8/c1-7-18-14-35-26-21(25(18)36-16-28(3,4)5)12-19(13-22(26)31)38-27(20-8-9-24(42-6)37-17(20)2)23-15-41(40-39-23)29(10-11-29)30(32,33)34;1-7-17-14-33-24-20(23(17)34-15-28(3,4)5)12-18(13-21(24)30)36-25(19-8-9-22(31)35-16(19)2)26-27(32)39(38-37-26)29(6)10-11-29;1-6-17-13-33-25-20(24(17)34-15-28(3,4)5)11-18(12-21(25)30)36-26(19-7-8-23(31)35-16(19)2)22-14-39(38-37-22)29(9-10-29)27(32)40;1-6-18-13-33-26-21(25(18)34-16-28(3,4)5)11-19(12-22(26)30)36-27(20-7-8-24(31)35-17(20)2)23-14-39(38-37-23)29(15-32)9-10-29/h1,8-9,12-15,27,38-40H,10-11,16H2,2-6H3,(H,35,36);1,8-9,12-14,25,36-38H,10-11,15H2,2-6H3,(H,33,34);1,7-8,11-14,26,36-38H,9-10,15H2,2-5H3,(H2,32,40)(H,33,34);1,7-8,11-14,27,36-38H,9-10,16H2,2-5H3,(H,33,34)/t27-;25-;26-;27-/m0000/s1
• InChIKey: GFFYYTARRUIACU-CMUGBOSYSA-N
• XLogP: 22.28
• TPSA: 384.67 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.30
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide (CID 158238333) is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide is C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(I)N(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(OC)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(F)cc(N[C@H](C3=CN(C4(C#N)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(F)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide?

The InChIKey is GFFYYTARRUIACU-CMUGBOSYSA-N. The full InChI is InChI=1S/C30H33ClF3N7O.C29H32ClFIN7.C29H32F2N8O.C29H30F2N8/c1-7-18-14-35-26-21(25(18)36-16-28(3,4)5)12-19(13-22(26)31)38-27(20-8-9-24(42-6)37-17(20)2)23-15-41(40-39-23)29(10-11-29)30(32,33)34;1-7-17-14-33-24-20(23(17)34-15-28(3,4)5)12-18(13-21(24)30)36-25(19-8-9-22(31)35-16(19)2)26-27(32)39(38-37-26)29(6)10-11-29;1-6-17-13-33-25-20(24(17)34-15-28(3,4)5)11-18(12-21(25)30)36-26(19-7-8-23(31)35-16(19)2)22-14-39(38-37-22)29(9-10-29)27(32)40;1-6-18-13-33-26-21(25(18)34-16-28(3,4)5)11-19(12-22(26)30)36-27(20-7-8-24(31)35-17(20)2)23-14-39(38-37-23)29(15-32)9-10-29/h1,8-9,12-15,27,38-40H,10-11,16H2,2-6H3,(H,35,36);1,8-9,12-14,25,36-38H,10-11,15H2,2-6H3,(H,33,34);1,7-8,11-14,26,36-38H,9-10,15H2,2-5H3,(H2,32,40)(H,33,34);1,7-8,11-14,27,36-38H,9-10,16H2,2-5H3,(H,33,34)/t27-;25-;26-;27-/m0000/s1.

What are the key properties of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide?

8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 2335.30 g/mol, XLogP of 22.28, 30 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[4-iodo-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile;1-[5-[(S)-[[4-(2,2-dimethylpropylamino)-3-ethynyl-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158238333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).