8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile

C124H126Cl3F4N31O — CID 159163214

IUPAC8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile
SMILESC#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN([C@@H]4C[C@@H]4F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.[2H][C@@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(Cl)nc1C.[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCOC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1
InChIInChI=1S/C32H31Cl2N7.C32H35FN8.C31H30ClFN8O.C29H30F2N8/c1-4-20-17-35-31-25(30(20)38-27(5-2)21-9-7-6-8-10-21)15-22(16-26(31)33)37-32(24-13-14-29(34)36-19(24)3)28-18-41(40-39-28)23-11-12-23;1-6-20-16-35-29-21(15-34)13-23(14-25(29)28(20)36-18-31(3,4)5)38-30(24-9-10-27(33)37-19(24)2)26-17-41(40-39-26)32(11-12-32)22-7-8-22;1-42-12-11-26(19-5-3-2-4-6-19)38-29-21(15-34)17-36-31-24(29)13-22(14-25(31)32)37-30(20-7-10-28(33)35-16-20)27-18-41(40-39-27)23-8-9-23;1-6-17-13-33-27-18(12-32)9-19(10-21(27)26(17)34-15-29(3,4)5)36-28(20-7-8-25(31)35-16(20)2)23-14-39(38-37-23)24-11-22(24)30/h1,6-10,13-18,23,27,32,37,39-40H,5,11-12H2,2-3H3,(H,35,38);1,9-10,13-14,16-17,22,30,38-40H,7-8,11-12,18H2,2-5H3,(H,35,36);2-7,10,13-14,16-18,23,26,30,37,39-40H,8-9,11-12H2,1H3,(H,36,38);1,7-10,13-14,22,24,28,36-38H,11,15H2,2-5H3,(H,33,34)/t27-,32+;30-;26-,30+;22-,24+,28-/m1010/s1/i32D;;30D;
InChIKeyKKTHFZPOPJEZSH-FNFXVHOQSA-N
MW2250.95 g/mol
LogP23.71
Rot. Bonds35

About 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile

8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile (PubChem CID 159163214) has the molecular formula C124H126Cl3F4N31O and a molecular weight of 2250.95 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile
PubChem CID159163214
Molecular FormulaC124H126Cl3F4N31O
Molecular Weight2250.95 g/mol
Exact Mass2247.99
IUPAC Name8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile
SMILESC#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN([C@@H]4C[C@@H]4F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.[2H][C@@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(Cl)nc1C.[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCOC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1
InChIInChI=1S/C32H31Cl2N7.C32H35FN8.C31H30ClFN8O.C29H30F2N8/c1-4-20-17-35-31-25(30(20)38-27(5-2)21-9-7-6-8-10-21)15-22(16-26(31)33)37-32(24-13-14-29(34)36-19(24)3)28-18-41(40-39-28)23-11-12-23;1-6-20-16-35-29-21(15-34)13-23(14-25(29)28(20)36-18-31(3,4)5)38-30(24-9-10-27(33)37-19(24)2)26-17-41(40-39-26)32(11-12-32)22-7-8-22;1-42-12-11-26(19-5-3-2-4-6-19)38-29-21(15-34)17-36-31-24(29)13-22(14-25(31)32)37-30(20-7-10-28(33)35-16-20)27-18-41(40-39-27)23-8-9-23;1-6-17-13-33-27-18(12-32)9-19(10-21(27)26(17)34-15-29(3,4)5)36-28(20-7-8-25(31)35-16(20)2)23-14-39(38-37-23)24-11-22(24)30/h1,6-10,13-18,23,27,32,37,39-40H,5,11-12H2,2-3H3,(H,35,38);1,9-10,13-14,16-17,22,30,38-40H,7-8,11-12,18H2,2-5H3,(H,35,36);2-7,10,13-14,16-18,23,26,30,37,39-40H,8-9,11-12H2,1H3,(H,36,38);1,7-10,13-14,22,24,28,36-38H,11,15H2,2-5H3,(H,33,34)/t27-,32+;30-;26-,30+;22-,24+,28-/m1010/s1/i32D;;30D;
InChIKeyKKTHFZPOPJEZSH-FNFXVHOQSA-N
XLogP23.71
TPSA389.16 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002250.95
LogP ≤ 523.71
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-6-(((S)-(1-(1-(difluoromethyl)-cyclopropyl)-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl)-amino)-4-(((R)-3,3-dimethyltetrahydro-2H-pyran-4-yl)amino)quinoline-3-carbonitrile
CID 124181346
bi(cyclopropan)]-1-yl)-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl)amino)-8-chloro-4-(((R)-3,3-dimethyltetrahydro-2H-pyran-4-yl)amino)quinoline-3-carbonitrile
CID 134212315
4-(((lR,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)amino)-8-chloro-6-(((S)-(6-fluoro-2-methylpyridin-3-yl)(1-(1-(trifluoromethyl)cyclo-propyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-quinoline-3-carbonitrile
CID 134212293
8-chloro-6-(((S)-(1-(1-(difluoromethyl)-cyclopropyl)-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl)-amino)-4-(((S)-3,3-dimethyltetrahydro-2H-pyran-4-yl)amino)quinoline-3-carbonitrile
CID 159403632
(S)-8-chloro-6-(((1-cyclopropyl-1H-1,2,3-triazol-4-yl)(pyridin-3-yl)methyl-d)amino)-4-(neopentylamino)quinoline-3-carbonitrile
CID 162370493
8-chloro-6-[[(S)-(6-fluoro-2-methylpyridin-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]quinoline-3-carbonitrile
CID 124181423
8-Chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
CID 134212027
8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methylpyridin-3-yl)methyl]amino]-4-[[(4S)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile
CID 134212265
6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 138709159
8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
CID 157249203
8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile
CID 157269993
6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
CID 157459383

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile?
The IUPAC name of 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile (CID 159163214) is 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile.
What is the SMILES notation for 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile?
The canonical SMILES for 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN([C@@H]4C[C@@H]4F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.[2H][C@@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(Cl)nc1C.[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCOC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.
What is the InChIKey of 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile?
The InChIKey is KKTHFZPOPJEZSH-FNFXVHOQSA-N. The full InChI is InChI=1S/C32H31Cl2N7.C32H35FN8.C31H30ClFN8O.C29H30F2N8/c1-4-20-17-35-31-25(30(20)38-27(5-2)21-9-7-6-8-10-21)15-22(16-26(31)33)37-32(24-13-14-29(34)36-19(24)3)28-18-41(40-39-28)23-11-12-23;1-6-20-16-35-29-21(15-34)13-23(14-25(29)28(20)36-18-31(3,4)5)38-30(24-9-10-27(33)37-19(24)2)26-17-41(40-39-26)32(11-12-32)22-7-8-22;1-42-12-11-26(19-5-3-2-4-6-19)38-29-21(15-34)17-36-31-24(29)13-22(14-25(31)32)37-30(20-7-10-28(33)35-16-20)27-18-41(40-39-27)23-8-9-23;1-6-17-13-33-27-18(12-32)9-19(10-21(27)26(17)34-15-29(3,4)5)36-28(20-7-8-25(31)35-16(20)2)23-14-39(38-37-23)24-11-22(24)30/h1,6-10,13-18,23,27,32,37,39-40H,5,11-12H2,2-3H3,(H,35,38);1,9-10,13-14,16-17,22,30,38-40H,7-8,11-12,18H2,2-5H3,(H,35,36);2-7,10,13-14,16-18,23,26,30,37,39-40H,8-9,11-12H2,1H3,(H,36,38);1,7-10,13-14,22,24,28,36-38H,11,15H2,2-5H3,(H,33,34)/t27-,32+;30-;26-,30+;22-,24+,28-/m1010/s1/i32D;;30D;.
What are the key properties of 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile?
8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2250.95 g/mol, XLogP of 23.71, 35 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159163214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).