8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C119H124Cl4F5N31O2 — CID 161423038

About 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 161423038) has the molecular formula C119H124Cl4F5N31O2 and a molecular weight of 2257.32 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 161423038
• Molecular Formula: C119H124Cl4F5N31O2
• Molecular Weight: 2257.32 g/mol
• Exact Mass: 2253.92
• IUPAC Name: 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(C#N)N(C4CC4)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(F)nc3C)cc2c1NCC(C)(C)C.COC(C)(C)[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C(C)C)NN3)c3cccnc3)cc12)c1ccccc1.COC(C)(C)[C@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc12)c1ccccc1
• InChI: InChI=1S/C32H35ClN8O.C29H30ClF4N7.C29H30ClFN8.C29H29ClN8O/c1-20(2)41-19-27(39-40-41)29(22-12-9-13-35-17-22)37-24-14-25-28(23(16-34)18-36-30(25)26(33)15-24)38-31(32(3,4)42-5)21-10-7-6-8-11-21;1-6-17-13-35-25-20(24(17)36-15-27(3,4)5)11-18(12-21(25)30)38-26(19-7-8-23(31)37-16(19)2)22-14-41(40-39-22)28(9-10-28)29(32,33)34;1-6-17-14-33-26-21(25(17)34-15-29(3,4)5)11-18(12-22(26)30)36-27(20-9-10-24(31)35-16(20)2)28-23(13-32)39(38-37-28)19-7-8-19;1-29(2,39-3)28(18-8-5-4-6-9-18)36-25-20(14-31)16-33-27-22(25)12-21(13-23(27)30)35-26(24-17-34-38-37-24)19-10-7-11-32-15-19/h6-15,17-20,29,31,37,39-40H,1-5H3,(H,36,38);1,7-8,11-14,26,38-40H,9-10,15H2,2-5H3,(H,35,36);1,9-12,14,19,27,36-38H,7-8,15H2,2-5H3,(H,33,34);4-13,15-17,26,28,34-35,37-38H,1-3H3,(H,33,36)/t29-,31-;26-;27-;26-,28+/m0000/s1
• InChIKey: VWZKQKSWFYVERW-VXCCKUBRSA-N
• XLogP: 23.93
• TPSA: 407.18 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.32
LogP ≤ 5	23.93
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

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 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 161423038) is 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(C#N)N(C4CC4)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(F)nc3C)cc2c1NCC(C)(C)C.COC(C)(C)[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C(C)C)NN3)c3cccnc3)cc12)c1ccccc1.COC(C)(C)[C@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc12)c1ccccc1.

What is the InChIKey of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is VWZKQKSWFYVERW-VXCCKUBRSA-N. The full InChI is InChI=1S/C32H35ClN8O.C29H30ClF4N7.C29H30ClFN8.C29H29ClN8O/c1-20(2)41-19-27(39-40-41)29(22-12-9-13-35-17-22)37-24-14-25-28(23(16-34)18-36-30(25)26(33)15-24)38-31(32(3,4)42-5)21-10-7-6-8-11-21;1-6-17-13-35-25-20(24(17)36-15-27(3,4)5)11-18(12-21(25)30)38-26(19-7-8-23(31)37-16(19)2)22-14-41(40-39-22)28(9-10-28)29(32,33)34;1-6-17-14-33-26-21(25(17)34-15-29(3,4)5)11-18(12-22(26)30)36-27(20-9-10-24(31)35-16(20)2)28-23(13-32)39(38-37-28)19-7-8-19;1-29(2,39-3)28(18-8-5-4-6-9-18)36-25-20(14-31)16-33-27-22(25)12-21(13-23(27)30)35-26(24-17-34-38-37-24)19-10-7-11-32-15-19/h6-15,17-20,29,31,37,39-40H,1-5H3,(H,36,38);1,7-8,11-14,26,38-40H,9-10,15H2,2-5H3,(H,35,36);1,9-12,14,19,27,36-38H,7-8,15H2,2-5H3,(H,33,34);4-13,15-17,26,28,34-35,37-38H,1-3H3,(H,33,36)/t29-,31-;26-;27-;26-,28+/m0000/s1.

What are the key properties of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 2257.32 g/mol, XLogP of 23.93, 33 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-2-methoxy-2-methyl-1-phenylpropyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[[(1S)-2-methoxy-2-methyl-1-phenylpropyl]amino]-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 161423038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).