1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C22H20N6O3 — CID 123286225

IUPAC1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCN(C=O)CCC(C)(O)C#Cc1cc(C#N)cc(-n2nc(C(N)=O)c3cccnc32)c1
InChIInChI=1S/C22H20N6O3/c1-22(31,7-9-27(2)14-29)6-5-15-10-16(13-23)12-17(11-15)28-21-18(4-3-8-25-21)19(26-28)20(24)30/h3-4,8,10-12,14,31H,7,9H2,1-2H3,(H2,24,30)
InChIKeyHIPYFPFZAJIYRT-UHFFFAOYSA-N
MW416.44 g/mol
LogP0.97
Rot. Bonds6

About 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 123286225) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID123286225
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCN(C=O)CCC(C)(O)C#Cc1cc(C#N)cc(-n2nc(C(N)=O)c3cccnc32)c1
InChIInChI=1S/C22H20N6O3/c1-22(31,7-9-27(2)14-29)6-5-15-10-16(13-23)12-17(11-15)28-21-18(4-3-8-25-21)19(26-28)20(24)30/h3-4,8,10-12,14,31H,7,9H2,1-2H3,(H2,24,30)
InChIKeyHIPYFPFZAJIYRT-UHFFFAOYSA-N
XLogP0.97
TPSA138.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123960550
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793174
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 123989257
1-(3-ethynyl-5-methoxyphenyl)pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793068
methyl 1-[3-cyano-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 123442786
1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144792965
1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 129155375
6-cyano-1-[3-[3-(3-ethyl-2-pyridinyl)-3-hydroxybut-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 123165884
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-methylidene-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 157302259
1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 138569314

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 123286225) is 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is CN(C=O)CCC(C)(O)C#Cc1cc(C#N)cc(-n2nc(C(N)=O)c3cccnc32)c1.
What is the InChIKey of 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is HIPYFPFZAJIYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-22(31,7-9-27(2)14-29)6-5-15-10-16(13-23)12-17(11-15)28-21-18(4-3-8-25-21)19(26-28)20(24)30/h3-4,8,10-12,14,31H,7,9H2,1-2H3,(H2,24,30).
What are the key properties of 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 123286225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).