[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H18F2N4O4S — CID 46603194

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c12
InChIInChI=1S/C22H18F2N4O4S/c1-12-19-13(10-15(17-8-5-9-33-17)26-20(19)28(2)27-12)21(30)31-11-18(29)25-14-6-3-4-7-16(14)32-22(23)24/h3-10,22H,11H2,1-2H3,(H,25,29)
InChIKeyYRBPWTONXARMNW-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.40
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46603194) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46603194
Molecular FormulaC22H18F2N4O4S
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c12
InChIInChI=1S/C22H18F2N4O4S/c1-12-19-13(10-15(17-8-5-9-33-17)26-20(19)28(2)27-12)21(30)31-11-18(29)25-14-6-3-4-7-16(14)32-22(23)24/h3-10,22H,11H2,1-2H3,(H,25,29)
InChIKeyYRBPWTONXARMNW-UHFFFAOYSA-N
XLogP4.40
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2129311
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509925
N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 36811606
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543137
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771224
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 46694465
[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2607247
N-(3-hydroxybutyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 111428920
N-(4-carbamoyl-3-methylphenyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 56518414
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 55463388

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46603194) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c12.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is YRBPWTONXARMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c1-12-19-13(10-15(17-8-5-9-33-17)26-20(19)28(2)27-12)21(30)31-11-18(29)25-14-6-3-4-7-16(14)32-22(23)24/h3-10,22H,11H2,1-2H3,(H,25,29).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 472.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46603194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).