6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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

C120H113Cl3F7N31OS — CID 159776949

About 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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 (PubChem CID 159776949) has the molecular formula C120H113Cl3F7N31OS and a molecular weight of 2276.85 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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
• PubChem CID: 159776949
• Molecular Formula: C120H113Cl3F7N31OS
• Molecular Weight: 2276.85 g/mol
• Exact Mass: 2273.84
• IUPAC Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(F)N(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(OC)N(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(NC(c4cccnc4)c4ccccn4)cc23)ccc1F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCNCC5)NN4)c4cncs4)cc23)cc1Cl
• InChI: InChI=1S/C32H31F5N8.C32H35FN8O.C28H27Cl2N9S.C28H20ClFN6/c1-5-18-15-39-26-19(14-38)12-21(13-23(26)25(18)40-16-30(3,4)32(35,36)37)42-27(22-8-9-24(33)41-17(22)2)28-29(34)45(44-43-28)31(10-11-31)20-6-7-20;1-7-20-16-35-27-21(15-34)10-22(11-24(27)26(20)36-17-31(3,4)5)38-28(23-8-9-25(33)37-18(23)2)29-30(42-6)41(40-39-29)32-12-19(13-32)14-32;1-16-2-3-18(9-22(16)29)35-26-17(11-31)12-34-27-21(26)8-19(10-23(27)30)36-28(25-13-33-15-40-25)24-14-39(38-37-24)20-4-6-32-7-5-20;1-17-11-20(7-8-24(17)30)35-26-19(14-31)16-34-28-22(26)12-21(13-23(28)29)36-27(18-5-4-9-32-15-18)25-6-2-3-10-33-25/h1,8-9,12-13,15,20,27,42-44H,6-7,10-11,16H2,2-4H3,(H,39,40);1,8-11,16,19,28,38-40H,12-14,17H2,2-6H3,(H,35,36);2-3,8-10,12-15,20,28,32,36-38H,4-7H2,1H3,(H,34,35);2-13,15-16,27,36H,1H3,(H,34,35)/t27-;19?,28-,32?;28-;/m001./s1
• InChIKey: NGWCYKXXZGVHRO-ZTMYZHDSSA-N
• XLogP: 24.66
• TPSA: 410.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2276.85
LogP ≤ 5	24.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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?

The IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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 (CID 159776949) is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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.

What is the SMILES notation for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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?

The canonical SMILES for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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 is C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(F)N(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(OC)N(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(NC(c4cccnc4)c4ccccn4)cc23)ccc1F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCNCC5)NN4)c4cncs4)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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?

The InChIKey is NGWCYKXXZGVHRO-ZTMYZHDSSA-N. The full InChI is InChI=1S/C32H31F5N8.C32H35FN8O.C28H27Cl2N9S.C28H20ClFN6/c1-5-18-15-39-26-19(14-38)12-21(13-23(26)25(18)40-16-30(3,4)32(35,36)37)42-27(22-8-9-24(33)41-17(22)2)28-29(34)45(44-43-28)31(10-11-31)20-6-7-20;1-7-20-16-35-27-21(15-34)10-22(11-24(27)26(20)36-17-31(3,4)5)38-28(23-8-9-25(33)37-18(23)2)29-30(42-6)41(40-39-29)32-12-19(13-32)14-32;1-16-2-3-18(9-22(16)29)35-26-17(11-31)12-34-27-21(26)8-19(10-23(27)30)36-28(25-13-33-15-40-25)24-14-39(38-37-24)20-4-6-32-7-5-20;1-17-11-20(7-8-24(17)30)35-26-19(14-31)16-34-28-22(26)12-21(13-23(28)29)36-27(18-5-4-9-32-15-18)25-6-2-3-10-33-25/h1,8-9,12-13,15,20,27,42-44H,6-7,10-11,16H2,2-4H3,(H,39,40);1,8-11,16,19,28,38-40H,12-14,17H2,2-6H3,(H,35,36);2-3,8-10,12-15,20,28,32,36-38H,4-7H2,1H3,(H,34,35);2-13,15-16,27,36H,1H3,(H,34,35)/t27-;19?,28-,32?;28-;/m001./s1.

What are the key properties of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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 has a molecular weight of 2276.85 g/mol, XLogP of 24.66, 30 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[pyridin-2-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-4-fluoro-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 is sourced from PubChem (CID 159776949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).