6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C123H127Cl3F8N34O2 — CID 159832011

About 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159832011) has the molecular formula C123H127Cl3F8N34O2 and a molecular weight of 2371.95 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159832011
• Molecular Formula: C123H127Cl3F8N34O2
• Molecular Weight: 2371.95 g/mol
• Exact Mass: 2368.98
• IUPAC Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4C(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCOCCO)NN4)c4cccnc4)cc23)ccc1F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cncn4C)cc23)cc1Cl
• InChI: InChI=1S/C33H38Cl2N10.C31H30F4N8.C30H31F3N8.C29H28ClFN8O2/c1-20-6-7-22(13-26(20)34)39-30-21(15-36)16-38-31-25(30)12-23(14-27(31)35)40-32(29-17-37-19-43(29)5)28-18-45(42-41-28)24-8-10-44(11-9-24)33(2,3)4;1-5-19-14-37-27-20(13-36)8-21(9-23(27)26(19)38-16-29(3,4)31(33,34)35)40-28(22-6-7-25(32)39-17(22)2)24-15-43(42-41-24)30-10-18(11-30)12-30;1-6-17-13-35-27-18(12-34)9-19(10-22(27)26(17)36-15-30(3,4)5)38-28(20-7-8-25(31)37-16(20)2)23-14-41(40-39-23)24-11-21(24)29(32)33;1-18-11-21(4-5-25(18)31)35-27-20(14-32)16-34-29-23(27)12-22(13-24(29)30)36-28(19-3-2-6-33-15-19)26-17-39(38-37-26)7-9-41-10-8-40/h6-7,12-14,16-19,24,32,40-42H,8-11H2,1-5H3,(H,38,39);1,6-9,14-15,18,28,40-42H,10-12,16H2,2-4H3,(H,37,38);1,7-10,13-14,21,24,28-29,38-40H,11,15H2,2-5H3,(H,35,36);2-6,11-13,15-17,28,36-38,40H,7-10H2,1H3,(H,34,35)/t32-;18?,28-,30?;21?,24?,28-;28-/m1000/s1
• InChIKey: NNOPMZUPOBQLKN-WLEDVJLYSA-N
• XLogP: 22.62
• TPSA: 441.35 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2371.95
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159832011) is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4C(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCOCCO)NN4)c4cccnc4)cc23)ccc1F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cncn4C)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is NNOPMZUPOBQLKN-WLEDVJLYSA-N. The full InChI is InChI=1S/C33H38Cl2N10.C31H30F4N8.C30H31F3N8.C29H28ClFN8O2/c1-20-6-7-22(13-26(20)34)39-30-21(15-36)16-38-31-25(30)12-23(14-27(31)35)40-32(29-17-37-19-43(29)5)28-18-45(42-41-28)24-8-10-44(11-9-24)33(2,3)4;1-5-19-14-37-27-20(13-36)8-21(9-23(27)26(19)38-16-29(3,4)31(33,34)35)40-28(22-6-7-25(32)39-17(22)2)24-15-43(42-41-24)30-10-18(11-30)12-30;1-6-17-13-35-27-18(12-34)9-19(10-22(27)26(17)36-15-30(3,4)5)38-28(20-7-8-25(31)37-16(20)2)23-14-41(40-39-23)24-11-21(24)29(32)33;1-18-11-21(4-5-25(18)31)35-27-20(14-32)16-34-29-23(27)12-22(13-24(29)30)36-28(19-3-2-6-33-15-19)26-17-39(38-37-26)7-9-41-10-8-40/h6-7,12-14,16-19,24,32,40-42H,8-11H2,1-5H3,(H,38,39);1,6-9,14-15,18,28,40-42H,10-12,16H2,2-4H3,(H,37,38);1,7-10,13-14,21,24,28-29,38-40H,11,15H2,2-5H3,(H,35,36);2-6,11-13,15-17,28,36-38,40H,7-10H2,1H3,(H,34,35)/t32-;18?,28-,30?;21?,24?,28-;28-/m1000/s1.

What are the key properties of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2371.95 g/mol, XLogP of 22.62, 34 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-hydroxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159832011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).