3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C83H94BBr2Cl3F4N26O9 — CID 157194337

IUPAC3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1c(N)cccc1-c1ncnn1C.COc1c(N)cccc1-c1ncnn1C.COc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.COc1c(N)cccc1Br.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncnn1C.Cn1ncnc1Br.FC(F)c1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.[C-]#[N+]c1cccc(N)n1
InChIInChI=1S/C22H22ClF2N7O2.C13H20BNO3.C12H11Cl2F2N3O.2C10H12N4O.C7H8BrNO.C6H5N3.C3H4BrN3/c1-31-20(26-11-27-31)12-6-5-7-13(18(12)33-2)28-14-10-15(23)29-21-17(14)30-22(19(24)25)32(21)16-8-3-4-9-34-16;1-12(2)13(3,4)18-14(17-12)9-7-6-8-10(15)11(9)16-5;13-6-5-7(14)17-11-9(6)18-12(10(15)16)19(11)8-3-1-2-4-20-8;2*1-14-10(12-6-13-14)7-4-3-5-8(11)9(7)15-2;1-10-7-5(8)3-2-4-6(7)9;1-8-6-4-2-3-5(7)9-6;1-7-3(4)5-2-6-7/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3,(H,28,29);6-8H,15H2,1-5H3;5,8,10H,1-4H2;2*3-6H,11H2,1-2H3;2-4H,9H2,1H3;2-4H,(H2,7,9);2H,1H3
InChIKeyAQBKJBTZVVFYAS-UHFFFAOYSA-N
MW1952.81 g/mol
LogP17.20
Rot. Bonds15

About 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 157194337) has the molecular formula C83H94BBr2Cl3F4N26O9 and a molecular weight of 1952.81 g/mol. Its IUPAC name is 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID157194337
Molecular FormulaC83H94BBr2Cl3F4N26O9
Molecular Weight1952.81 g/mol
Exact Mass1948.52
IUPAC Name3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1c(N)cccc1-c1ncnn1C.COc1c(N)cccc1-c1ncnn1C.COc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.COc1c(N)cccc1Br.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncnn1C.Cn1ncnc1Br.FC(F)c1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.[C-]#[N+]c1cccc(N)n1
InChIInChI=1S/C22H22ClF2N7O2.C13H20BNO3.C12H11Cl2F2N3O.2C10H12N4O.C7H8BrNO.C6H5N3.C3H4BrN3/c1-31-20(26-11-27-31)12-6-5-7-13(18(12)33-2)28-14-10-15(23)29-21-17(14)30-22(19(24)25)32(21)16-8-3-4-9-34-16;1-12(2)13(3,4)18-14(17-12)9-7-6-8-10(15)11(9)16-5;13-6-5-7(14)17-11-9(6)18-12(10(15)16)19(11)8-3-1-2-4-20-8;2*1-14-10(12-6-13-14)7-4-3-5-8(11)9(7)15-2;1-10-7-5(8)3-2-4-6(7)9;1-8-6-4-2-3-5(7)9-6;1-7-3(4)5-2-6-7/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3,(H,28,29);6-8H,15H2,1-5H3;5,8,10H,1-4H2;2*3-6H,11H2,1-2H3;2-4H,9H2,1H3;2-4H,(H2,7,9);2H,1H3
InChIKeyAQBKJBTZVVFYAS-UHFFFAOYSA-N
XLogP17.20
TPSA426.71 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001952.81
LogP ≤ 517.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 157194337) is 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is COc1c(N)cccc1-c1ncnn1C.COc1c(N)cccc1-c1ncnn1C.COc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.COc1c(N)cccc1Br.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncnn1C.Cn1ncnc1Br.FC(F)c1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.[C-]#[N+]c1cccc(N)n1.
What is the InChIKey of 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is AQBKJBTZVVFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2.C13H20BNO3.C12H11Cl2F2N3O.2C10H12N4O.C7H8BrNO.C6H5N3.C3H4BrN3/c1-31-20(26-11-27-31)12-6-5-7-13(18(12)33-2)28-14-10-15(23)29-21-17(14)30-22(19(24)25)32(21)16-8-3-4-9-34-16;1-12(2)13(3,4)18-14(17-12)9-7-6-8-10(15)11(9)16-5;13-6-5-7(14)17-11-9(6)18-12(10(15)16)19(11)8-3-1-2-4-20-8;2*1-14-10(12-6-13-14)7-4-3-5-8(11)9(7)15-2;1-10-7-5(8)3-2-4-6(7)9;1-8-6-4-2-3-5(7)9-6;1-7-3(4)5-2-6-7/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3,(H,28,29);6-8H,15H2,1-5H3;5,8,10H,1-4H2;2*3-6H,11H2,1-2H3;2-4H,9H2,1H3;2-4H,(H2,7,9);2H,1H3.
What are the key properties of 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1952.81 g/mol, XLogP of 17.20, 15 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxyaniline;5-bromo-1-methyl-1,2,4-triazole;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;6-isocyanopyridin-2-amine;bis(2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)aniline);2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 157194337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).