9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C76H69F18N15O3 — CID 157464216

About 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane

9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 157464216) has the molecular formula C76H69F18N15O3 and a molecular weight of 1582.45 g/mol. Its IUPAC name is 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane
• PubChem CID: 157464216
• Molecular Formula: C76H69F18N15O3
• Molecular Weight: 1582.45 g/mol
• Exact Mass: 1581.54
• IUPAC Name: 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane
• SMILES: Cc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC(OC(F)F)C1.Cc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC2CC1CO2.Cc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CCN(C)C(=O)C1.Cc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCn1cncn1
• InChI: InChI=1S/C20H20F4N4O.C20H19F4N3O.C19H17F6N3O.C17H13F4N5/c1-12-9-16-14(10-15(12)21)13-3-4-25-19(20(22,23)24)18(13)28(16)8-7-27-6-5-26(2)17(29)11-27;1-11-6-17-15(8-16(11)21)14-2-3-25-19(20(22,23)24)18(14)27(17)5-4-26-9-13-7-12(26)10-28-13;1-10-6-15-13(7-14(10)20)12-2-3-26-17(19(23,24)25)16(12)28(15)5-4-27-8-11(9-27)29-18(21)22;1-10-6-14-12(7-13(10)18)11-2-3-23-16(17(19,20)21)15(11)26(14)5-4-25-9-22-8-24-25/h3-4,9-10H,5-8,11H2,1-2H3;2-3,6,8,12-13H,4-5,7,9-10H2,1H3;2-3,6-7,11,18H,4-5,8-9H2,1H3;2-3,6-9H,4-5H2,1H3
• InChIKey: BUGYNSFULHYCFD-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 150.48 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.45
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The IUPAC name of 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 157464216) is 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

What is the SMILES notation for 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The canonical SMILES for 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC(OC(F)F)C1.Cc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC2CC1CO2.Cc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CCN(C)C(=O)C1.Cc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCn1cncn1.

What is the InChIKey of 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The InChIKey is BUGYNSFULHYCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O.C20H19F4N3O.C19H17F6N3O.C17H13F4N5/c1-12-9-16-14(10-15(12)21)13-3-4-25-19(20(22,23)24)18(13)28(16)8-7-27-6-5-26(2)17(29)11-27;1-11-6-17-15(8-16(11)21)14-2-3-25-19(20(22,23)24)18(14)27(17)5-4-26-9-13-7-12(26)10-28-13;1-10-6-15-13(7-14(10)20)12-2-3-26-17(19(23,24)25)16(12)28(15)5-4-27-8-11(9-27)29-18(21)22;1-10-6-14-12(7-13(10)18)11-2-3-23-16(17(19,20)21)15(11)26(14)5-4-25-9-22-8-24-25/h3-4,9-10H,5-8,11H2,1-2H3;2-3,6,8,12-13H,4-5,7,9-10H2,1H3;2-3,6-7,11,18H,4-5,8-9H2,1H3;2-3,6-9H,4-5H2,1H3.

What are the key properties of 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 1582.45 g/mol, XLogP of 16.09, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indole;6-fluoro-7-methyl-9-[2-(1,2,4-triazol-1-yl)ethyl]-1-(trifluoromethyl)pyrido[3,4-b]indole;4-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-1-methylpiperazin-2-one;5-[2-[6-fluoro-7-methyl-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 157464216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).