8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C112H110Cl5F11N31+ — CID 161089996

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 161089996) has the molecular formula C112H110Cl5F11N31+ and a molecular weight of 2278.58 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 161089996
• Molecular Formula: C112H110Cl5F11N31+
• Molecular Weight: 2278.58 g/mol
• Exact Mass: 2274.79
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1(C(F)F)CC1.CCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc12.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CNNN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(C)c(Cl)c3)c2c1)(C1=CN(C(C)C)NN1)c1ccc[n+]2c[nH]cc12
• InChI: InChI=1S/C30H27Cl2N9.C29H26ClF6N7.C29H31ClF4N8.C24H25ClFN7/c1-17(2)41-15-26(38-39-41)30(22-5-4-8-40-16-34-14-27(22)40)37-21-9-23-28(36-20-7-6-18(3)24(31)10-20)19(12-33)13-35-29(23)25(32)11-21;1-3-16-12-37-24-19(23(16)38-14-27(6-7-27)26(32)33)10-17(11-20(24)30)40-25(18-4-5-22(31)39-15(18)2)21-13-43(42-41-21)28(8-9-28)29(34,35)36;1-5-27(3,4)15-37-24-17(12-35)13-36-25-20(24)10-18(11-21(25)30)39-26(19-6-7-23(31)38-16(19)2)22-14-42(41-40-22)28(8-9-28)29(32,33)34;1-5-14-10-28-23-17(21(14)29-13-24(2,3)4)8-16(9-18(23)25)31-22(19-12-30-33-32-19)15-6-7-20(26)27-11-15/h4-11,13-17,30,37-39H,1-3H3,(H,35,36);1,4-5,10-13,25-26,40-42H,6-9,14H2,2H3,(H,37,38);6-7,10-11,13-14,26,39-41H,5,8-9,15H2,1-4H3,(H,36,37);1,6-12,22,30-33H,13H2,2-4H3,(H,28,29)/p+1/t30-;25-;26-;22-/m1001/s1/i30D;;;22D
• InChIKey: PYYMWOLSPBWUEK-PFFYLWAASA-O
• XLogP: 24.18
• TPSA: 371.93 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2278.58
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 161089996) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1(C(F)F)CC1.CCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc12.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CNNN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(C)c(Cl)c3)c2c1)(C1=CN(C(C)C)NN1)c1ccc[n+]2c[nH]cc12.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is PYYMWOLSPBWUEK-PFFYLWAASA-O. The full InChI is InChI=1S/C30H27Cl2N9.C29H26ClF6N7.C29H31ClF4N8.C24H25ClFN7/c1-17(2)41-15-26(38-39-41)30(22-5-4-8-40-16-34-14-27(22)40)37-21-9-23-28(36-20-7-6-18(3)24(31)10-20)19(12-33)13-35-29(23)25(32)11-21;1-3-16-12-37-24-19(23(16)38-14-27(6-7-27)26(32)33)10-17(11-20(24)30)40-25(18-4-5-22(31)39-15(18)2)21-13-43(42-41-21)28(8-9-28)29(34,35)36;1-5-27(3,4)15-37-24-17(12-35)13-36-25-20(24)10-18(11-21(25)30)39-26(19-6-7-23(31)38-16(19)2)22-14-42(41-40-22)28(8-9-28)29(32,33)34;1-5-14-10-28-23-17(21(14)29-13-24(2,3)4)8-16(9-18(23)25)31-22(19-12-30-33-32-19)15-6-7-20(26)27-11-15/h4-11,13-17,30,37-39H,1-3H3,(H,35,36);1,4-5,10-13,25-26,40-42H,6-9,14H2,2H3,(H,37,38);6-7,10-11,13-14,26,39-41H,5,8-9,15H2,1-4H3,(H,36,37);1,6-12,22,30-33H,13H2,2-4H3,(H,28,29)/p+1/t30-;25-;26-;22-/m1001/s1/i30D;;;22D.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 2278.58 g/mol, XLogP of 24.18, 31 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-deuterio-(2H-imidazo[1,5-a]pyridin-4-ium-8-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[[1-(difluoromethyl)cyclopropyl]methyl]-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-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 161089996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).