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

C119H121Cl2F8N33O2 — CID 157459383

IUPAC6-[[(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
SMILESC#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(C)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(C)nc3)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCN5CCOCC5)NN4)c4cccnc4)cc23)ccc1F.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCO)NN4)c4cccnc4)cc23)ccc1F
InChIInChI=1S/C31H31ClFN9O.C31H35F3N8.C30H31F3N8.C27H24ClFN8O/c1-20-13-23(4-5-27(20)33)37-29-22(16-34)18-36-31-25(29)14-24(15-26(31)32)38-30(21-3-2-6-35-17-21)28-19-42(40-39-28)8-7-41-9-11-43-12-10-41;1-9-19-15-36-27-20(14-35)12-21(13-23(27)26(19)37-17-30(6,7)31(8,33)34)39-28(22-10-11-25(32)38-18(22)2)24-16-42(41-40-24)29(3,4)5;1-6-19-14-36-26-21(13-34)11-22(12-23(26)25(19)37-17-28(3,4)5)38-27(20-8-7-18(2)35-15-20)24-16-41(40-39-24)29(9-10-29)30(31,32)33;1-16-9-19(4-5-23(16)29)33-25-18(12-30)14-32-27-21(25)10-20(11-22(27)28)34-26(17-3-2-6-31-13-17)24-15-37(7-8-38)36-35-24/h2-6,13-15,17-19,30,38-40H,7-12H2,1H3,(H,36,37);1,10-13,15-16,28,39-41H,17H2,2-8H3,(H,36,37);1,7-8,11-12,14-16,27,38-40H,9-10,17H2,2-5H3,(H,36,37);2-6,9-11,13-15,26,34-36,38H,7-8H2,1H3,(H,32,33)/t30-;28-;27-;26-/m0000/s1
InChIKeyBTTADRXHDCILJH-PTJJLWERSA-N
MW2268.40 g/mol
LogP21.46
Rot. Bonds32

About 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

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 (PubChem CID 157459383) has the molecular formula C119H121Cl2F8N33O2 and a molecular weight of 2268.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID157459383
Molecular FormulaC119H121Cl2F8N33O2
Molecular Weight2268.40 g/mol
Exact Mass2265.96
IUPAC Name6-[[(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
SMILESC#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(C)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(C)nc3)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCN5CCOCC5)NN4)c4cccnc4)cc23)ccc1F.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCO)NN4)c4cccnc4)cc23)ccc1F
InChIInChI=1S/C31H31ClFN9O.C31H35F3N8.C30H31F3N8.C27H24ClFN8O/c1-20-13-23(4-5-27(20)33)37-29-22(16-34)18-36-31-25(29)14-24(15-26(31)32)38-30(21-3-2-6-35-17-21)28-19-42(40-39-28)8-7-41-9-11-43-12-10-41;1-9-19-15-36-27-20(14-35)12-21(13-23(27)26(19)37-17-30(6,7)31(8,33)34)39-28(22-10-11-25(32)38-18(22)2)24-16-42(41-40-24)29(3,4)5;1-6-19-14-36-26-21(13-34)11-22(12-23(26)25(19)37-17-28(3,4)5)38-27(20-8-7-18(2)35-15-20)24-16-41(40-39-24)29(9-10-29)30(31,32)33;1-16-9-19(4-5-23(16)29)33-25-18(12-30)14-32-27-21(25)10-20(11-22(27)28)34-26(17-3-2-6-31-13-17)24-15-37(7-8-38)36-35-24/h2-6,13-15,17-19,30,38-40H,7-12H2,1H3,(H,36,37);1,10-13,15-16,28,39-41H,17H2,2-8H3,(H,36,37);1,7-8,11-12,14-16,27,38-40H,9-10,17H2,2-5H3,(H,36,37);2-6,9-11,13-15,26,34-36,38H,7-8H2,1H3,(H,32,33)/t30-;28-;27-;26-/m0000/s1
InChIKeyBTTADRXHDCILJH-PTJJLWERSA-N
XLogP21.46
TPSA436.42 Ų
H-Bond Donors17
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002268.40
LogP ≤ 521.46
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 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 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
(S)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(2-(oxetan-3-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl)methyl)amino)-8-chloro-4-4-((3-chloro-4-fluorophenyl)amino)quinoline-3-carbonitrile
CID 124180816
(S)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)-6-(((1-(1-(oxetan-3-yl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(pyridin-3-yl)methyl)amino)quinoline-3-carbonitrile
CID 134212148
(S)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)-6-(((1-(2-morpholinoethyl)-1H-1,2,3-triazol-4-yl)(pyridin-3-yl)methyl)amino)-quinoiine-3-carbonitrile
CID 134212159
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
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-fluorophenyl)-[3-[1-(2-methoxyethyl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
CID 132118863
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(4-fluorophenyl)methyl]amino]-4-[(2-morpholin-4-yl-1-phenylethyl)amino]quinoline-3-carbonitrile
CID 132119143
6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 132119524
6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 132119547
6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[1-methyl-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 132121080
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(C)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(C)nc3)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCN5CCOCC5)NN4)c4cccnc4)cc23)ccc1F.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCO)NN4)c4cccnc4)cc23)ccc1F.
What is the InChIKey of 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?
The InChIKey is BTTADRXHDCILJH-PTJJLWERSA-N. The full InChI is InChI=1S/C31H31ClFN9O.C31H35F3N8.C30H31F3N8.C27H24ClFN8O/c1-20-13-23(4-5-27(20)33)37-29-22(16-34)18-36-31-25(29)14-24(15-26(31)32)38-30(21-3-2-6-35-17-21)28-19-42(40-39-28)8-7-41-9-11-43-12-10-41;1-9-19-15-36-27-20(14-35)12-21(13-23(27)26(19)37-17-30(6,7)31(8,33)34)39-28(22-10-11-25(32)38-18(22)2)24-16-42(41-40-24)29(3,4)5;1-6-19-14-36-26-21(13-34)11-22(12-23(26)25(19)37-17-28(3,4)5)38-27(20-8-7-18(2)35-15-20)24-16-41(40-39-24)29(9-10-29)30(31,32)33;1-16-9-19(4-5-23(16)29)33-25-18(12-30)14-32-27-21(25)10-20(11-22(27)28)34-26(17-3-2-6-31-13-17)24-15-37(7-8-38)36-35-24/h2-6,13-15,17-19,30,38-40H,7-12H2,1H3,(H,36,37);1,10-13,15-16,28,39-41H,17H2,2-8H3,(H,36,37);1,7-8,11-12,14-16,27,38-40H,9-10,17H2,2-5H3,(H,36,37);2-6,9-11,13-15,26,34-36,38H,7-8H2,1H3,(H,32,33)/t30-;28-;27-;26-/m0000/s1.
What are the key properties of 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?
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 has a molecular weight of 2268.40 g/mol, XLogP of 21.46, 32 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157459383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).