12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol

C34H23BrF6N8O2 — CID 160635986

IUPAC12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol
SMILESBrc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.FC(F)(F)COc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.OCC(F)(F)F
InChIInChI=1S/C17H11F3N4O.C15H9BrN4.C2H3F3O/c18-17(19,20)9-25-11-4-13-12-5-14(10-2-1-3-21-6-10)22-8-15(12)24-16(13)23-7-11;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;3-2(4,5)1-6/h1-8H,9H2,(H,23,24);1-8H,(H,19,20);6H,1H2
InChIKeyRINRXMSEPLEQMD-UHFFFAOYSA-N
MW769.50 g/mol
LogP8.59
Rot. Bonds4

About 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol (PubChem CID 160635986) has the molecular formula C34H23BrF6N8O2 and a molecular weight of 769.50 g/mol. Its IUPAC name is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol.

Molecular Properties

Compound Name12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol
PubChem CID160635986
Molecular FormulaC34H23BrF6N8O2
Molecular Weight769.50 g/mol
Exact Mass768.10
IUPAC Name12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol
SMILESBrc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.FC(F)(F)COc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.OCC(F)(F)F
InChIInChI=1S/C17H11F3N4O.C15H9BrN4.C2H3F3O/c18-17(19,20)9-25-11-4-13-12-5-14(10-2-1-3-21-6-10)22-8-15(12)24-16(13)23-7-11;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;3-2(4,5)1-6/h1-8H,9H2,(H,23,24);1-8H,(H,19,20);6H,1H2
InChIKeyRINRXMSEPLEQMD-UHFFFAOYSA-N
XLogP8.59
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.50
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol with MolForge

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Related Compounds

4-[5-[4-[4-[5-(3-fluoro-4-methoxy-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413822
4-[5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413933
4-[5-[4-[4-[5-(3-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413994
4-[5-[4-[4-[5-(4-ethoxyphenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413895
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 24955925
2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,5-difluoro-phenoxymethyl]-1H-benzoimidazole
CID 24956294
2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol
CID 25151591
12-Pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266388
1-[4-(12-Fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 58354640
4-[2-[4-(12-Fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]ethyl]morpholine
CID 58354687
12-Fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58354712
6-(pyrid-3-yl)-3-(2,2,2-trifluoroethoxy)-9H-pyrrolo[2,3-b:5,4-c']dipyridine
CID 58354774

Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol?
The IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol (CID 160635986) is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol.
What is the SMILES notation for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol?
The canonical SMILES for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.FC(F)(F)COc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.OCC(F)(F)F.
What is the InChIKey of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol?
The InChIKey is RINRXMSEPLEQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O.C15H9BrN4.C2H3F3O/c18-17(19,20)9-25-11-4-13-12-5-14(10-2-1-3-21-6-10)22-8-15(12)24-16(13)23-7-11;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;3-2(4,5)1-6/h1-8H,9H2,(H,23,24);1-8H,(H,19,20);6H,1H2.
What are the key properties of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol?
12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol has a molecular weight of 769.50 g/mol, XLogP of 8.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2,2,2-trifluoroethanol is sourced from PubChem (CID 160635986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).