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

C79H89ClF6N16O3 — CID 159994976

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

1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol (PubChem CID 159994976) has the molecular formula C79H89ClF6N16O3 and a molecular weight of 1460.13 g/mol. Its IUPAC name is 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
• PubChem CID: 159994976
• Molecular Formula: C79H89ClF6N16O3
• Molecular Weight: 1460.13 g/mol
• Exact Mass: 1458.69
• IUPAC Name: 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
• SMILES: CN1CCc2c(c3cc(Cl)cnc3n2CC(C)(O)c2ccc(C(F)(F)F)nc2)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2cn[nH]c2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CC(C)(O)c2ccc(C(F)(F)F)nc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
• InChI: InChI=1S/C21H23F3N4O.C20H20ClF3N4O.C20H24N4.C18H22N4O/c1-13-8-15-16-11-27(3)7-6-17(16)28(19(15)26-9-13)12-20(2,29)14-4-5-18(25-10-14)21(22,23)24;1-19(29,12-3-4-17(25-8-12)20(22,23)24)11-28-16-5-6-27(2)10-15(16)14-7-13(21)9-26-18(14)28;1-14-10-17-18-13-23(3)8-7-19(18)24(20(17)22-11-14)9-6-16-5-4-15(2)21-12-16;1-12-3-4-16-14(7-12)15-10-21(2)6-5-17(15)22(16)11-18(23)13-8-19-20-9-13/h4-5,8-10,29H,6-7,11-12H2,1-3H3;3-4,7-9,29H,5-6,10-11H2,1-2H3;4-5,10-12H,6-9,13H2,1-3H3;3-4,7-9,18,23H,5-6,10-11H2,1-2H3,(H,19,20)
• InChIKey: OHKRTHGZRQUESN-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 199.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.13
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?

The IUPAC name of 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol (CID 159994976) is 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol.

What is the SMILES notation for 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?

The canonical SMILES for 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol is CN1CCc2c(c3cc(Cl)cnc3n2CC(C)(O)c2ccc(C(F)(F)F)nc2)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2cn[nH]c2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CC(C)(O)c2ccc(C(F)(F)F)nc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1.

What is the InChIKey of 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?

The InChIKey is OHKRTHGZRQUESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O.C20H20ClF3N4O.C20H24N4.C18H22N4O/c1-13-8-15-16-11-27(3)7-6-17(16)28(19(15)26-9-13)12-20(2,29)14-4-5-18(25-10-14)21(22,23)24;1-19(29,12-3-4-17(25-8-12)20(22,23)24)11-28-16-5-6-27(2)10-15(16)14-7-13(21)9-26-18(14)28;1-14-10-17-18-13-23(3)8-7-19(18)24(20(17)22-11-14)9-6-16-5-4-15(2)21-12-16;1-12-3-4-16-14(7-12)15-10-21(2)6-5-17(15)22(16)11-18(23)13-8-19-20-9-13/h4-5,8-10,29H,6-7,11-12H2,1-3H3;3-4,7-9,29H,5-6,10-11H2,1-2H3;4-5,10-12H,6-9,13H2,1-3H3;3-4,7-9,18,23H,5-6,10-11H2,1-2H3,(H,19,20).

What are the key properties of 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?

1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol has a molecular weight of 1460.13 g/mol, XLogP of 13.33, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;4,12-dimethyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 159994976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).