6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C50H47Cl3F6N14O8 — CID 163850301

IUPAC6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCOc1c(N)ccc(F)c1F.COc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)ccc(F)c1F.COc1c(Nc2cc(NC(=O)C3CC3)nc3[nH]n(C)c(=O)c23)ccc(F)c1F.Cn1[nH]c2nc(Cl)cc(Cl)c2c1=O.NC(=O)C1CC1
InChIInChI=1S/C18H17F2N5O3.C14H11ClF2N4O2.C7H5Cl2N3O.C7H7F2NO.C4H7NO/c1-25-18(27)13-11(21-10-6-5-9(19)14(20)15(10)28-2)7-12(22-16(13)24-25)23-17(26)8-3-4-8;1-21-14(22)10-8(5-9(15)19-13(10)20-21)18-7-4-3-6(16)11(17)12(7)23-2;1-12-7(13)5-3(8)2-4(9)10-6(5)11-12;1-11-7-5(10)3-2-4(8)6(7)9;5-4(6)3-1-2-3/h5-8H,3-4H2,1-2H3,(H3,21,22,23,24,26);3-5H,1-2H3,(H2,18,19,20);2H,1H3,(H,10,11);2-3H,10H2,1H3;3H,1-2H2,(H2,5,6)
InChIKeyOTUIPGMLEMPPNI-UHFFFAOYSA-N
MW1192.36 g/mol
LogP8.59
Rot. Bonds10

About 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 163850301) has the molecular formula C50H47Cl3F6N14O8 and a molecular weight of 1192.36 g/mol. Its IUPAC name is 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID163850301
Molecular FormulaC50H47Cl3F6N14O8
Molecular Weight1192.36 g/mol
Exact Mass1190.27
IUPAC Name6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCOc1c(N)ccc(F)c1F.COc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)ccc(F)c1F.COc1c(Nc2cc(NC(=O)C3CC3)nc3[nH]n(C)c(=O)c23)ccc(F)c1F.Cn1[nH]c2nc(Cl)cc(Cl)c2c1=O.NC(=O)C1CC1
InChIInChI=1S/C18H17F2N5O3.C14H11ClF2N4O2.C7H5Cl2N3O.C7H7F2NO.C4H7NO/c1-25-18(27)13-11(21-10-6-5-9(19)14(20)15(10)28-2)7-12(22-16(13)24-25)23-17(26)8-3-4-8;1-21-14(22)10-8(5-9(15)19-13(10)20-21)18-7-4-3-6(16)11(17)12(7)23-2;1-12-7(13)5-3(8)2-4(9)10-6(5)11-12;1-11-7-5(10)3-2-4(8)6(7)9;5-4(6)3-1-2-3/h5-8H,3-4H2,1-2H3,(H3,21,22,23,24,26);3-5H,1-2H3,(H2,18,19,20);2H,1H3,(H,10,11);2-3H,10H2,1H3;3H,1-2H2,(H2,5,6)
InChIKeyOTUIPGMLEMPPNI-UHFFFAOYSA-N
XLogP8.59
TPSA302.00 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.36
LogP ≤ 58.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438611
N-[4-[2-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438999
6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163779391
6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 142329790
N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134563084
6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438612
6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbonitrile;N-[5-cyano-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide;cyclopropanecarboxamide;4,6-dichloropyridine-3-carbonitrile;methane;2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline
CID 158589167
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438526
6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane
CID 142329931
N'-[amino(methyl)amino]-3-[[6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzenecarboximidamide
CID 166647436
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456377
N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 166843908

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 163850301) is 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is COc1c(N)ccc(F)c1F.COc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)ccc(F)c1F.COc1c(Nc2cc(NC(=O)C3CC3)nc3[nH]n(C)c(=O)c23)ccc(F)c1F.Cn1[nH]c2nc(Cl)cc(Cl)c2c1=O.NC(=O)C1CC1.
What is the InChIKey of 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is OTUIPGMLEMPPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3.C14H11ClF2N4O2.C7H5Cl2N3O.C7H7F2NO.C4H7NO/c1-25-18(27)13-11(21-10-6-5-9(19)14(20)15(10)28-2)7-12(22-16(13)24-25)23-17(26)8-3-4-8;1-21-14(22)10-8(5-9(15)19-13(10)20-21)18-7-4-3-6(16)11(17)12(7)23-2;1-12-7(13)5-3(8)2-4(9)10-6(5)11-12;1-11-7-5(10)3-2-4(8)6(7)9;5-4(6)3-1-2-3/h5-8H,3-4H2,1-2H3,(H3,21,22,23,24,26);3-5H,1-2H3,(H2,18,19,20);2H,1H3,(H,10,11);2-3H,10H2,1H3;3H,1-2H2,(H2,5,6).
What are the key properties of 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 1192.36 g/mol, XLogP of 8.59, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163850301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).