12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C39H34BF5N8O7S — CID 161188815

IUPAC12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1ccncc1-c1cc2c(cn1)[nH]c1ncc(F)cc12.COc1ccncc1B1OC(C)(C)C(C)(C)O1.O=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F
InChIInChI=1S/C16H11FN4O.C12H18BNO3.C11H5F4N3O3S/c1-22-15-2-3-18-7-12(15)13-5-10-11-4-9(17)6-20-16(11)21-14(10)8-19-13;1-11(2)12(3,4)17-13(16-11)9-8-14-7-6-10(9)15-5;12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h2-8H,1H3,(H,20,21);6-8H,1-5H3;1-4H,(H,17,18)
InChIKeyUTLDZDHQMVTXSR-UHFFFAOYSA-N
MW864.62 g/mol
LogP7.19
Rot. Bonds6

About 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 161188815) has the molecular formula C39H34BF5N8O7S and a molecular weight of 864.62 g/mol. Its IUPAC name is 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID161188815
Molecular FormulaC39H34BF5N8O7S
Molecular Weight864.62 g/mol
Exact Mass864.23
IUPAC Name12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1ccncc1-c1cc2c(cn1)[nH]c1ncc(F)cc12.COc1ccncc1B1OC(C)(C)C(C)(C)O1.O=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F
InChIInChI=1S/C16H11FN4O.C12H18BNO3.C11H5F4N3O3S/c1-22-15-2-3-18-7-12(15)13-5-10-11-4-9(17)6-20-16(11)21-14(10)8-19-13;1-11(2)12(3,4)17-13(16-11)9-8-14-7-6-10(9)15-5;12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h2-8H,1H3,(H,20,21);6-8H,1-5H3;1-4H,(H,17,18)
InChIKeyUTLDZDHQMVTXSR-UHFFFAOYSA-N
XLogP7.19
TPSA189.21 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.62
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

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
12-Fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 44546797
12-Fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 44547111
N-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
CID 58259180
N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
CID 58259315
N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
CID 58259411
3-fluoro-4-methoxy-6-(pyrid-3-yl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine
CID 58354691
[1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
CID 87595830
N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
CID 123428579
Methane;12-methoxy-4-[1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;1-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
CID 157576567
8-cyclopropyl-N-(3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;8-cyclopropyl-N-(3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-amine;3-fluoropyridin-4-amine
CID 157749414
6-[(1S)-1-[(3R)-3-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]ethyl]-2-methyl-1H-imidazo[4,5-b]pyridine;6-[(1R)-1-[(3R)-3-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]ethyl]-2-methyl-1H-imidazo[4,5-b]pyridine
CID 157756648

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 161188815) is 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COc1ccncc1-c1cc2c(cn1)[nH]c1ncc(F)cc12.COc1ccncc1B1OC(C)(C)C(C)(C)O1.O=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F.
What is the InChIKey of 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is UTLDZDHQMVTXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O.C12H18BNO3.C11H5F4N3O3S/c1-22-15-2-3-18-7-12(15)13-5-10-11-4-9(17)6-20-16(11)21-14(10)8-19-13;1-11(2)12(3,4)17-13(16-11)9-8-14-7-6-10(9)15-5;12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h2-8H,1H3,(H,20,21);6-8H,1-5H3;1-4H,(H,17,18).
What are the key properties of 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 864.62 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-4-(4-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 161188815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).