1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C78H88BBrCl3F4N19O13 — CID 158583242

IUPAC1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOc1c(-c2cnn(C)c2)cccc1[N+](=O)[O-].COc1c(Br)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cnn(C)c1.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1cnn(C)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.FC(F)c1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1
InChIInChI=1S/C23H23ClF2N6O2.C12H11Cl2F2N3O.C11H11N3O3.C11H13N3O.C10H17BN2O2.C7H6BrNO3.C4H7NO/c1-31-12-13(11-27-31)14-6-5-7-15(20(14)33-2)28-16-10-17(24)29-22-19(16)30-23(21(25)26)32(22)18-8-3-4-9-34-18;13-6-5-7(14)17-11-9(6)18-12(10(15)16)19(11)8-3-1-2-4-20-8;1-13-7-8(6-12-13)9-4-3-5-10(14(15)16)11(9)17-2;1-14-7-8(6-13-14)9-4-3-5-10(12)11(9)15-2;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12-7-5(8)3-2-4-6(7)9(10)11;5-4(6)3-1-2-3/h5-7,10-12,18,21H,3-4,8-9H2,1-2H3,(H,28,29);5,8,10H,1-4H2;3-7H,1-2H3;3-7H,12H2,1-2H3;6-7H,1-5H3;2-4H,1H3;3H,1-2H2,(H2,5,6)
InChIKeyHTMWKEOJPRYQEA-UHFFFAOYSA-N
MW1772.75 g/mol
LogP16.90
Rot. Bonds17

About 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158583242) has the molecular formula C78H88BBrCl3F4N19O13 and a molecular weight of 1772.75 g/mol. Its IUPAC name is 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID158583242
Molecular FormulaC78H88BBrCl3F4N19O13
Molecular Weight1772.75 g/mol
Exact Mass1769.51
IUPAC Name1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOc1c(-c2cnn(C)c2)cccc1[N+](=O)[O-].COc1c(Br)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cnn(C)c1.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1cnn(C)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.FC(F)c1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1
InChIInChI=1S/C23H23ClF2N6O2.C12H11Cl2F2N3O.C11H11N3O3.C11H13N3O.C10H17BN2O2.C7H6BrNO3.C4H7NO/c1-31-12-13(11-27-31)14-6-5-7-15(20(14)33-2)28-16-10-17(24)29-22-19(16)30-23(21(25)26)32(22)18-8-3-4-9-34-18;13-6-5-7(14)17-11-9(6)18-12(10(15)16)19(11)8-3-1-2-4-20-8;1-13-7-8(6-12-13)9-4-3-5-10(14(15)16)11(9)17-2;1-14-7-8(6-13-14)9-4-3-5-10(12)11(9)15-2;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12-7-5(8)3-2-4-6(7)9(10)11;5-4(6)3-1-2-3/h5-7,10-12,18,21H,3-4,8-9H2,1-2H3,(H,28,29);5,8,10H,1-4H2;3-7H,1-2H3;3-7H,12H2,1-2H3;6-7H,1-5H3;2-4H,1H3;3H,1-2H2,(H2,5,6)
InChIKeyHTMWKEOJPRYQEA-UHFFFAOYSA-N
XLogP16.90
TPSA373.96 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.75
LogP ≤ 516.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158583242) is 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is COc1c(-c2cnn(C)c2)cccc1[N+](=O)[O-].COc1c(Br)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cnn(C)c1.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1cnn(C)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.FC(F)c1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1.
What is the InChIKey of 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is HTMWKEOJPRYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O2.C12H11Cl2F2N3O.C11H11N3O3.C11H13N3O.C10H17BN2O2.C7H6BrNO3.C4H7NO/c1-31-12-13(11-27-31)14-6-5-7-15(20(14)33-2)28-16-10-17(24)29-22-19(16)30-23(21(25)26)32(22)18-8-3-4-9-34-18;13-6-5-7(14)17-11-9(6)18-12(10(15)16)19(11)8-3-1-2-4-20-8;1-13-7-8(6-12-13)9-4-3-5-10(14(15)16)11(9)17-2;1-14-7-8(6-13-14)9-4-3-5-10(12)11(9)15-2;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12-7-5(8)3-2-4-6(7)9(10)11;5-4(6)3-1-2-3/h5-7,10-12,18,21H,3-4,8-9H2,1-2H3,(H,28,29);5,8,10H,1-4H2;3-7H,1-2H3;3-7H,12H2,1-2H3;6-7H,1-5H3;2-4H,1H3;3H,1-2H2,(H2,5,6).
What are the key properties of 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1772.75 g/mol, XLogP of 16.90, 17 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-3-nitrobenzene;5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxy-3-(1-methylpyrazol-4-yl)aniline;4-(2-methoxy-3-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158583242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).