[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C20H22ClN5O3 — CID 8906741

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c2cnn(C(C)C)c2n1
InChIInChI=1S/C20H22ClN5O3/c1-11(2)16-8-13(14-9-23-26(12(3)4)19(14)25-16)20(28)29-10-17(27)24-15-6-5-7-22-18(15)21/h5-9,11-12H,10H2,1-4H3,(H,24,27)
InChIKeyWVEWPAYTUKQQNG-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.98
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 8906741) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID8906741
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c2cnn(C(C)C)c2n1
InChIInChI=1S/C20H22ClN5O3/c1-11(2)16-8-13(14-9-23-26(12(3)4)19(14)25-16)20(28)29-10-17(27)24-15-6-5-7-22-18(15)21/h5-9,11-12H,10H2,1-4H3,(H,24,27)
InChIKeyWVEWPAYTUKQQNG-UHFFFAOYSA-N
XLogP3.98
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8906745
[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
[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
[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-(2,6-dichloroanilino)-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30800169
cyanomethyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907541
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55476758

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 8906741) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)c1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c2cnn(C(C)C)c2n1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is WVEWPAYTUKQQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-11(2)16-8-13(14-9-23-26(12(3)4)19(14)25-16)20(28)29-10-17(27)24-15-6-5-7-22-18(15)21/h5-9,11-12H,10H2,1-4H3,(H,24,27).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 8906741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).