[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C23H25N5O3 — CID 8907404

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c2cnn(C(C)C)c2n1
InChIInChI=1S/C23H25N5O3/c1-13(2)20-10-17(18-12-25-28(14(3)4)21(18)26-20)23(30)31-15(5)22(29)27-19-9-7-6-8-16(19)11-24/h6-10,12-15H,1-5H3,(H,27,29)/t15-/m0/s1
InChIKeyDLRUBWLRVVOANP-HNNXBMFYSA-N
MW419.49 g/mol
LogP4.19
Rot. Bonds6

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 8907404) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID8907404
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c2cnn(C(C)C)c2n1
InChIInChI=1S/C23H25N5O3/c1-13(2)20-10-17(18-12-25-28(14(3)4)21(18)26-20)23(30)31-15(5)22(29)27-19-9-7-6-8-16(19)11-24/h6-10,12-15H,1-5H3,(H,27,29)/t15-/m0/s1
InChIKeyDLRUBWLRVVOANP-HNNXBMFYSA-N
XLogP4.19
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 46623729
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 46796995
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 46797080
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8571188
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8571267
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 55338575
cyanomethyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907541
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 55338714
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661958
[2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907935

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 8907404) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c2cnn(C(C)C)c2n1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is DLRUBWLRVVOANP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-13(2)20-10-17(18-12-25-28(14(3)4)21(18)26-20)23(30)31-15(5)22(29)27-19-9-7-6-8-16(19)11-24/h6-10,12-15H,1-5H3,(H,27,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 8907404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).