2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C60H61ClF9N11O — CID 162114070

IUPAC2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccc(C(F)(F)F)nc2)C1.Cc1cc2c3c(n(CCc4ccc(C(F)(F)F)nc4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1
InChIInChI=1S/C20H19ClF3N3O.2C20H21F3N4/c1-26-7-6-17-15(10-26)14-8-13(21)3-4-16(14)27(17)11-18(28)12-2-5-19(25-9-12)20(22,23)24;1-13-9-15-16-12-26(2)7-6-17(16)27(18(15)11-24-13)8-5-14-3-4-19(25-10-14)20(21,22)23;1-13-9-15-16-12-26(2)7-6-17(16)27(19(15)25-10-13)8-5-14-3-4-18(24-11-14)20(21,22)23/h2-5,8-9,18,28H,6-7,10-11H2,1H3;2*3-4,9-11H,5-8,12H2,1-2H3
InChIKeyZGNNBSKWVYWIIY-UHFFFAOYSA-N
MW1158.66 g/mol
LogP12.41
Rot. Bonds9

About 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 162114070) has the molecular formula C60H61ClF9N11O and a molecular weight of 1158.66 g/mol. Its IUPAC name is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

Molecular Properties

Compound Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
PubChem CID162114070
Molecular FormulaC60H61ClF9N11O
Molecular Weight1158.66 g/mol
Exact Mass1157.46
IUPAC Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccc(C(F)(F)F)nc2)C1.Cc1cc2c3c(n(CCc4ccc(C(F)(F)F)nc4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1
InChIInChI=1S/C20H19ClF3N3O.2C20H21F3N4/c1-26-7-6-17-15(10-26)14-8-13(21)3-4-16(14)27(17)11-18(28)12-2-5-19(25-9-12)20(22,23)24;1-13-9-15-16-12-26(2)7-6-17(16)27(18(15)11-24-13)8-5-14-3-4-19(25-10-14)20(21,22)23;1-13-9-15-16-12-26(2)7-6-17(16)27(19(15)25-10-13)8-5-14-3-4-18(24-11-14)20(21,22)23/h2-5,8-9,18,28H,6-7,10-11H2,1H3;2*3-4,9-11H,5-8,12H2,1-2H3
InChIKeyZGNNBSKWVYWIIY-UHFFFAOYSA-N
XLogP12.41
TPSA109.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.66
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene with MolForge

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Related Compounds

US11420970, Example 234
CID 156073322
1-(14-Chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[6-(trifluoromethyl)pyridin-3-yl]propan-2-ol
CID 71008098
[2-(Azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118022015
1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol
CID 123135962
1-[6-[4-[4-Chloro-3-(3-methylimidazo[1,2-a]pyridin-2-yl)phenyl]piperazin-1-yl]pyridin-3-yl]-2,2,2-trifluoroethanol
CID 138515718
8-[[4-[[8-[[4-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]methyl]-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]methylidene]piperidin-1-yl]methyl]-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-methylpiperazin-1-yl)-3-(trifluoromethoxymethyl)imidazo[1,2-a]pyridine
CID 145424607
2-[(2R,6S)-6-[4-[3-chloro-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-1-methylpiperidin-2-yl]-3-fluoro-7-[6-[(2S,6R)-6-[3-(methoxymethyl)-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 156281653
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
CID 157268350
1-(15-Chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol
CID 158279853
[2-[Butyl(methyl)amino]-4-chloro-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;[2-chloro-4-(dimethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol;[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl]-pyridin-2-yl-pyridin-4-ylmethanol;[4-chloro-2-[methyl(propyl)amino]-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;(3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol;(2,4-dichloro-3-phenylquinolin-6-yl)-(1-methylpiperidin-4-yl)-pyridin-3-ylmethanol
CID 158796217
3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
CID 158879846
(1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol
CID 159027160

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 162114070) is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.
What is the SMILES notation for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The canonical SMILES for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is CN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccc(C(F)(F)F)nc2)C1.Cc1cc2c3c(n(CCc4ccc(C(F)(F)F)nc4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1.
What is the InChIKey of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The InChIKey is ZGNNBSKWVYWIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O.2C20H21F3N4/c1-26-7-6-17-15(10-26)14-8-13(21)3-4-16(14)27(17)11-18(28)12-2-5-19(25-9-12)20(22,23)24;1-13-9-15-16-12-26(2)7-6-17(16)27(18(15)11-24-13)8-5-14-3-4-19(25-10-14)20(21,22)23;1-13-9-15-16-12-26(2)7-6-17(16)27(19(15)25-10-13)8-5-14-3-4-18(24-11-14)20(21,22)23/h2-5,8-9,18,28H,6-7,10-11H2,1H3;2*3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 1158.66 g/mol, XLogP of 12.41, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 162114070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).