6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine

C114H109Cl6F9N30 — CID 158456521

About 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine (PubChem CID 158456521) has the molecular formula C114H109Cl6F9N30 and a molecular weight of 2283.04 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine
• PubChem CID: 158456521
• Molecular Formula: C114H109Cl6F9N30
• Molecular Weight: 2283.04 g/mol
• Exact Mass: 2278.74
• IUPAC Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4C)cc23)c(F)c1Cl.Cc1cncc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(C(C)C)NN2)c1
• InChI: InChI=1S/C30H30ClF4N7.C29H28Cl2N8.C29H30ClF4N7.C26H21Cl2FN8/c1-5-18-13-36-26-21(25(18)37-15-28(3,4)30(33,34)35)8-19(9-22(26)31)39-27(20-6-7-24(32)38-16(20)2)23-14-42(41-40-23)29-10-17(11-29)12-29;1-16(2)39-15-26(37-38-39)28(19-7-17(3)12-33-13-19)36-22-8-23-27(35-21-6-5-18(4)24(30)9-21)20(11-32)14-34-29(23)25(31)10-22;1-6-17-13-35-25-20(24(17)36-15-27(3,4)29(32,33)34)11-18(12-21(25)30)38-26(19-7-8-23(31)37-16(19)2)22-14-41(40-39-22)28(5)9-10-28;1-13-5-6-20(23(29)22(13)28)35-24-15(10-30)11-32-25-18(24)8-16(9-19(25)27)34-26(21-12-33-37-36-21)17-4-3-7-31-14(17)2/h1,6-9,13-14,17,27,39-41H,10-12,15H2,2-4H3,(H,36,37);5-10,12-16,28,36-38H,1-4H3,(H,34,35);1,7-8,11-14,26,38-40H,9-10,15H2,2-5H3,(H,35,36);3-9,11-12,26,33-34,36-37H,1-2H3,(H,32,35)/t17?,27-,29?;28-;2*26-/m0000/s1
• InChIKey: HEQFLGYEQVSBMQ-IOGAKKKFSA-N
• XLogP: 25.98
• TPSA: 364.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.04
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

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 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine?

The IUPAC name of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine (CID 158456521) is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine.

What is the SMILES notation for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine?

The canonical SMILES for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4C)cc23)c(F)c1Cl.Cc1cncc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(C(C)C)NN2)c1.

What is the InChIKey of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine?

The InChIKey is HEQFLGYEQVSBMQ-IOGAKKKFSA-N. The full InChI is InChI=1S/C30H30ClF4N7.C29H28Cl2N8.C29H30ClF4N7.C26H21Cl2FN8/c1-5-18-13-36-26-21(25(18)37-15-28(3,4)30(33,34)35)8-19(9-22(26)31)39-27(20-6-7-24(32)38-16(20)2)23-14-42(41-40-23)29-10-17(11-29)12-29;1-16(2)39-15-26(37-38-39)28(19-7-17(3)12-33-13-19)36-22-8-23-27(35-21-6-5-18(4)24(30)9-21)20(11-32)14-34-29(23)25(31)10-22;1-6-17-13-35-25-20(24(17)36-15-27(3,4)29(32,33)34)11-18(12-21(25)30)38-26(19-7-8-23(31)37-16(19)2)22-14-41(40-39-22)28(5)9-10-28;1-13-5-6-20(23(29)22(13)28)35-24-15(10-30)11-32-25-18(24)8-16(9-19(25)27)34-26(21-12-33-37-36-21)17-4-3-7-31-14(17)2/h1,6-9,13-14,17,27,39-41H,10-12,15H2,2-4H3,(H,36,37);5-10,12-16,28,36-38H,1-4H3,(H,34,35);1,7-8,11-14,26,38-40H,9-10,15H2,2-5H3,(H,35,36);3-9,11-12,26,33-34,36-37H,1-2H3,(H,32,35)/t17?,27-,29?;28-;2*26-/m0000/s1.

What are the key properties of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine?

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine has a molecular weight of 2283.04 g/mol, XLogP of 25.98, 29 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(5-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine is sourced from PubChem (CID 158456521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).