[2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C21H22F2N4O3 — CID 8906745

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c2cnn(C(C)C)c2n1
InChIInChI=1S/C21H22F2N4O3/c1-11(2)17-8-14(15-9-24-27(12(3)4)20(15)26-17)21(29)30-10-19(28)25-18-7-13(22)5-6-16(18)23/h5-9,11-12H,10H2,1-4H3,(H,25,28)
InChIKeyXQPVXKCPIOXHFG-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.21
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

[2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 8906745) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID8906745
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c2cnn(C(C)C)c2n1
InChIInChI=1S/C21H22F2N4O3/c1-11(2)17-8-14(15-9-24-27(12(3)4)20(15)26-17)21(29)30-10-19(28)25-18-7-13(22)5-6-16(18)23/h5-9,11-12H,10H2,1-4H3,(H,25,28)
InChIKeyXQPVXKCPIOXHFG-UHFFFAOYSA-N
XLogP4.21
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 26179679
[2-(2-acetylanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907139
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8906741
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 30753650
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 26179748
[2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907935
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 46623729
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55476758
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 41472484
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907118
benzyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907534
cyanomethyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907541

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 8906745) is [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)c1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c2cnn(C(C)C)c2n1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XQPVXKCPIOXHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-11(2)17-8-14(15-9-24-27(12(3)4)20(15)26-17)21(29)30-10-19(28)25-18-7-13(22)5-6-16(18)23/h5-9,11-12H,10H2,1-4H3,(H,25,28).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 8906745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).