[4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile

C109H84Cl3F9N20O10S3 — CID 158023499

IUPAC[4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile
SMILESC=S(C)(=O)Nc1ccc(-c2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)cc1.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(C)s1.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cncc(S(C)(=O)=O)c1.Cn1cncc1C(O)(c1ccc2nc(C#N)c(-c3ccccc3)c(C#N)c2c1)c1ccccn1
InChIInChI=1S/C29H25ClF3N5O3S.C27H21ClF3N5O4S.C27H18N6O.C26H20ClF3N4O2S/c1-38-16-34-15-24(38)28(39,19-8-12-23(35-14-19)29(31,32)33)18-7-11-22-21(13-18)26(30)25(27(36-22)41-2)17-5-9-20(10-6-17)37-42(3,4)40;1-36-14-33-13-22(36)26(37,17-5-7-21(34-11-17)27(29,30)31)16-4-6-20-19(9-16)24(28)23(25(35-20)40-2)15-8-18(12-32-10-15)41(3,38)39;1-33-17-30-16-25(33)27(34,24-9-5-6-12-31-24)19-10-11-22-20(13-19)21(14-28)26(23(15-29)32-22)18-7-3-2-4-8-18;1-14-4-8-19(37-14)22-23(27)17-10-15(5-7-18(17)33-24(22)36-3)25(35,21-12-31-13-34(21)2)16-6-9-20(32-11-16)26(28,29)30/h5-16,39H,3H2,1-2,4H3,(H,37,40);4-14,37H,1-3H3;2-13,16-17,34H,1H3;4-13,35H,1-3H3
InChIKeyFGIKALWMRZAOQO-UHFFFAOYSA-N
MW2207.54 g/mol
LogP20.89
Rot. Bonds22

About [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile

[4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile (PubChem CID 158023499) has the molecular formula C109H84Cl3F9N20O10S3 and a molecular weight of 2207.54 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile
PubChem CID158023499
Molecular FormulaC109H84Cl3F9N20O10S3
Molecular Weight2207.54 g/mol
Exact Mass2204.48
IUPAC Name[4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile
SMILESC=S(C)(=O)Nc1ccc(-c2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)cc1.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(C)s1.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cncc(S(C)(=O)=O)c1.Cn1cncc1C(O)(c1ccc2nc(C#N)c(-c3ccccc3)c(C#N)c2c1)c1ccccn1
InChIInChI=1S/C29H25ClF3N5O3S.C27H21ClF3N5O4S.C27H18N6O.C26H20ClF3N4O2S/c1-38-16-34-15-24(38)28(39,19-8-12-23(35-14-19)29(31,32)33)18-7-11-22-21(13-18)26(30)25(27(36-22)41-2)17-5-9-20(10-6-17)37-42(3,4)40;1-36-14-33-13-22(36)26(37,17-5-7-21(34-11-17)27(29,30)31)16-4-6-20-19(9-16)24(28)23(25(35-20)40-2)15-8-18(12-32-10-15)41(3,38)39;1-33-17-30-16-25(33)27(34,24-9-5-6-12-31-24)19-10-11-22-20(13-19)21(14-28)26(23(15-29)32-22)18-7-3-2-4-8-18;1-14-4-8-19(37-14)22-23(27)17-10-15(5-7-18(17)33-24(22)36-3)25(35,21-12-31-13-34(21)2)16-6-9-20(32-11-16)26(28,29)30/h5-16,39H,3H2,1-2,4H3,(H,37,40);4-14,37H,1-3H3;2-13,16-17,34H,1H3;4-13,35H,1-3H3
InChIKeyFGIKALWMRZAOQO-UHFFFAOYSA-N
XLogP20.89
TPSA406.72 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002207.54
LogP ≤ 520.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile with MolForge

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Related Compounds

[4-Chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethylpyridin-3-yl)methanol
CID 146259705
3-Benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylimidazol-2-yl)quinoline-4-carbonitrile;[4-chloro-2-(cyclopropylamino)-3-[[4-(1,1-difluoroethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol;[4-chloro-2-(3-fluoro-3-methylazetidin-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 157129522
N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide;N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-methylcyclopropane-1-carboxamide;N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]propanamide;[4-chloro-3-[(3,3-difluorobutylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(4-isocyanophenyl)-(3-methylimidazol-4-yl)methanol;6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile
CID 157411235
[2-(Azetidin-1-yl)-4-chloro-3-[(4-methylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(4-methylphenyl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile
CID 157429412
[4-Chloro-3-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(oxan-4-yl)methanol;6-[hydroxy-(3-methylimidazol-4-yl)-(oxan-4-yl)methyl]-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinoline-4-carbonitrile
CID 157612456
[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[(3-methylcyclohexyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methyl-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile
CID 157673337
[4-Chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile;3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile
CID 157734003
[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol;[4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[[(2R)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[(3-methylcyclohexyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methyl-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile
CID 157830963
[3-(1-Benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(1-methylpyrrol-2-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(4-methylphenyl)methanol;[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(1-methylpyrrol-2-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;(3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol
CID 157936810
[4-chloro-3-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 157987148
(4-Chloro-2-ethyl-3-methylquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chloro-2-ethyl-3-methylquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(4-chloro-2-ethyl-3-methylquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;(4-chloro-2-ethyl-3-methylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 158203630
1-[4-[[4-Chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 158329787

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile?
The IUPAC name of [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile (CID 158023499) is [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile.
What is the SMILES notation for [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile?
The canonical SMILES for [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile is C=S(C)(=O)Nc1ccc(-c2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)cc1.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(C)s1.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cncc(S(C)(=O)=O)c1.Cn1cncc1C(O)(c1ccc2nc(C#N)c(-c3ccccc3)c(C#N)c2c1)c1ccccn1.
What is the InChIKey of [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile?
The InChIKey is FGIKALWMRZAOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O3S.C27H21ClF3N5O4S.C27H18N6O.C26H20ClF3N4O2S/c1-38-16-34-15-24(38)28(39,19-8-12-23(35-14-19)29(31,32)33)18-7-11-22-21(13-18)26(30)25(27(36-22)41-2)17-5-9-20(10-6-17)37-42(3,4)40;1-36-14-33-13-22(36)26(37,17-5-7-21(34-11-17)27(29,30)31)16-4-6-20-19(9-16)24(28)23(25(35-20)40-2)15-8-18(12-32-10-15)41(3,38)39;1-33-17-30-16-25(33)27(34,24-9-5-6-12-31-24)19-10-11-22-20(13-19)21(14-28)26(23(15-29)32-22)18-7-3-2-4-8-18;1-14-4-8-19(37-14)22-23(27)17-10-15(5-7-18(17)33-24(22)36-3)25(35,21-12-31-13-34(21)2)16-6-9-20(32-11-16)26(28,29)30/h5-16,39H,3H2,1-2,4H3,(H,37,40);4-14,37H,1-3H3;2-13,16-17,34H,1H3;4-13,35H,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile?
[4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile has a molecular weight of 2207.54 g/mol, XLogP of 20.89, 22 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylsulfonyl-3-pyridinyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-(5-methylthiophen-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenylquinoline-2,4-dicarbonitrile is sourced from PubChem (CID 158023499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).