ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate

C57H52ClF4N9O10 — CID 158744197

IUPACethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate
SMILESCCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)c2c(C3CCC3)nn(-c3cc(F)cc(F)c3)c2n1.CCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)c2c(C3CN(C(=O)OC)C3)nn(-c3cc(F)cc(F)c3)c2n1.COC(=O)Cl
InChIInChI=1S/C28H25F2N5O5.C27H24F2N4O3.C2H3ClO2/c1-4-40-27(37)23-12-22(16-5-7-20(8-6-16)31-15(2)36)24-25(17-13-34(14-17)28(38)39-3)33-35(26(24)32-23)21-10-18(29)9-19(30)11-21;1-3-36-27(35)23-14-22(16-7-9-20(10-8-16)30-15(2)34)24-25(17-5-4-6-17)32-33(26(24)31-23)21-12-18(28)11-19(29)13-21;1-5-2(3)4/h5-12,17H,4,13-14H2,1-3H3,(H,31,36);7-14,17H,3-6H2,1-2H3,(H,30,34);1H3
InChIKeyIMRGGROMZKGGLS-UHFFFAOYSA-N
MW1134.54 g/mol
LogP11.43
Rot. Bonds12

About ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate

ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate (PubChem CID 158744197) has the molecular formula C57H52ClF4N9O10 and a molecular weight of 1134.54 g/mol. Its IUPAC name is ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate.

Molecular Properties

Compound Nameethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate
PubChem CID158744197
Molecular FormulaC57H52ClF4N9O10
Molecular Weight1134.54 g/mol
Exact Mass1133.35
IUPAC Nameethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate
SMILESCCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)c2c(C3CCC3)nn(-c3cc(F)cc(F)c3)c2n1.CCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)c2c(C3CN(C(=O)OC)C3)nn(-c3cc(F)cc(F)c3)c2n1.COC(=O)Cl
InChIInChI=1S/C28H25F2N5O5.C27H24F2N4O3.C2H3ClO2/c1-4-40-27(37)23-12-22(16-5-7-20(8-6-16)31-15(2)36)24-25(17-13-34(14-17)28(38)39-3)33-35(26(24)32-23)21-10-18(29)9-19(30)11-21;1-3-36-27(35)23-14-22(16-7-9-20(10-8-16)30-15(2)34)24-25(17-5-4-6-17)32-33(26(24)31-23)21-12-18(28)11-19(29)13-21;1-5-2(3)4/h5-12,17H,4,13-14H2,1-3H3,(H,31,36);7-14,17H,3-6H2,1-2H3,(H,30,34);1H3
InChIKeyIMRGGROMZKGGLS-UHFFFAOYSA-N
XLogP11.43
TPSA228.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.54
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate with MolForge

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Related Compounds

methyl 2-fluoro-5-{4-[(16-{6-[4-fluoro-3-(methoxycarbonyl)phenyl]-3-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-16-oxo-3,6,9,12-tetraoxa-15-azahexadec-1-yl)carbamoyl]-3-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}benzoate
CID 117777758
Methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741343
Methyl 3-cyclobutyl-4-[1-[(2,5-dimethoxyoxolan-3-yl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741357
4-(4-Acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741360
Methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741373
Methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741444
Methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741491
Methyl 4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741537
Ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741557
methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741563
Methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741582
Methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741608

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate?
The IUPAC name of ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate (CID 158744197) is ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate.
What is the SMILES notation for ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate?
The canonical SMILES for ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate is CCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)c2c(C3CCC3)nn(-c3cc(F)cc(F)c3)c2n1.CCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)c2c(C3CN(C(=O)OC)C3)nn(-c3cc(F)cc(F)c3)c2n1.COC(=O)Cl.
What is the InChIKey of ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate?
The InChIKey is IMRGGROMZKGGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O5.C27H24F2N4O3.C2H3ClO2/c1-4-40-27(37)23-12-22(16-5-7-20(8-6-16)31-15(2)36)24-25(17-13-34(14-17)28(38)39-3)33-35(26(24)32-23)21-10-18(29)9-19(30)11-21;1-3-36-27(35)23-14-22(16-7-9-20(10-8-16)30-15(2)34)24-25(17-5-4-6-17)32-33(26(24)31-23)21-12-18(28)11-19(29)13-21;1-5-2(3)4/h5-12,17H,4,13-14H2,1-3H3,(H,31,36);7-14,17H,3-6H2,1-2H3,(H,30,34);1H3.
What are the key properties of ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate?
ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate has a molecular weight of 1134.54 g/mol, XLogP of 11.43, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl carbonochloridate is sourced from PubChem (CID 158744197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).