4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C48H40BClF2N10O6 — CID 160563436

IUPAC4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)O)cc4)c23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(Cl)cc4c23)cc1
InChIInChI=1S/C21H14FN5O2.C17H9ClFN3O2.C10H17BN2O2/c1-27-10-13(7-25-27)16-6-14-17(9-23-16)26-20-19(14)18(15(22)8-24-20)11-2-4-12(5-3-11)21(28)29;18-13-5-10-12(7-20-13)22-16-15(10)14(11(19)6-21-16)8-1-3-9(4-2-8)17(23)24;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-10H,1H3,(H,24,26)(H,28,29);1-7H,(H,21,22)(H,23,24);6-7H,1-5H3
InChIKeyQZPPPDOYFFMCTA-UHFFFAOYSA-N
MW937.17 g/mol
LogP9.00
Rot. Bonds6

About 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160563436) has the molecular formula C48H40BClF2N10O6 and a molecular weight of 937.17 g/mol. Its IUPAC name is 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160563436
Molecular FormulaC48H40BClF2N10O6
Molecular Weight937.17 g/mol
Exact Mass936.29
IUPAC Name4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)O)cc4)c23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(Cl)cc4c23)cc1
InChIInChI=1S/C21H14FN5O2.C17H9ClFN3O2.C10H17BN2O2/c1-27-10-13(7-25-27)16-6-14-17(9-23-16)26-20-19(14)18(15(22)8-24-20)11-2-4-12(5-3-11)21(28)29;18-13-5-10-12(7-20-13)22-16-15(10)14(11(19)6-21-16)8-1-3-9(4-2-8)17(23)24;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-10H,1H3,(H,24,26)(H,28,29);1-7H,(H,21,22)(H,23,24);6-7H,1-5H3
InChIKeyQZPPPDOYFFMCTA-UHFFFAOYSA-N
XLogP9.00
TPSA211.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.17
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

4-[3-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-9H-pyrrolo[2,3-b:5,4-c']dipyridin-4-yl]benzoic acid
CID 68162498
Methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158551705
Tert-butyl 2-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-amine;2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]propan-2-one
CID 159288176
[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)
CID 159398224
3-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid;4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid;4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 160000148
[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);methane;bis(pyridine-3,4-diamine)
CID 160570709
[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)
CID 160888393
1-[4-[6-(5-amino-2-methyl-3-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]morpholin-2-yl]propan-1-one;1-[4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)morpholin-2-yl]propan-1-one;N-methyl-4-[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide;6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;3-(trifluoromethyl)benzoic acid
CID 161753570
[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;2-fluorobenzoic acid;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine;pyridine-3,4-diamine
CID 161794214
6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;4-(dimethylamino)-1-[4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-1-one;4-(dimethylamino)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-1-one;2,2,2-trifluoroacetic acid
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5-(3-chlorophenyl)-N-[[4-[2-[1-[[7-[4-[[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3-fluorophenyl]-2-[1-[[7-[3-fluoro-4-[[[5-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-amine
CID 174365409
4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid;[4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol;4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-methyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;formaldehyde
CID 157357302

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160563436) is 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)O)cc4)c23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(Cl)cc4c23)cc1.
What is the InChIKey of 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is QZPPPDOYFFMCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O2.C17H9ClFN3O2.C10H17BN2O2/c1-27-10-13(7-25-27)16-6-14-17(9-23-16)26-20-19(14)18(15(22)8-24-20)11-2-4-12(5-3-11)21(28)29;18-13-5-10-12(7-20-13)22-16-15(10)14(11(19)6-21-16)8-1-3-9(4-2-8)17(23)24;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-10H,1H3,(H,24,26)(H,28,29);1-7H,(H,21,22)(H,23,24);6-7H,1-5H3.
What are the key properties of 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 937.17 g/mol, XLogP of 9.00, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160563436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).