3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H26N6O3 — CID 126743405

IUPAC3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESN#CCN1CC(c2nn(-c3ccccc3)c3nc(C(=O)O)cc(-c4ccc(N5CCOCC5)cc4)c23)C1
InChIInChI=1S/C28H26N6O3/c29-10-11-32-17-20(18-32)26-25-23(19-6-8-21(9-7-19)33-12-14-37-15-13-33)16-24(28(35)36)30-27(25)34(31-26)22-4-2-1-3-5-22/h1-9,16,20H,11-15,17-18H2,(H,35,36)
InChIKeyQRIFABHZVQPARI-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.55
Rot. Bonds6

About 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743405) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743405
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESN#CCN1CC(c2nn(-c3ccccc3)c3nc(C(=O)O)cc(-c4ccc(N5CCOCC5)cc4)c23)C1
InChIInChI=1S/C28H26N6O3/c29-10-11-32-17-20(18-32)26-25-23(19-6-8-21(9-7-19)33-12-14-37-15-13-33)16-24(28(35)36)30-27(25)34(31-26)22-4-2-1-3-5-22/h1-9,16,20H,11-15,17-18H2,(H,35,36)
InChIKeyQRIFABHZVQPARI-UHFFFAOYSA-N
XLogP3.55
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743735
4-(4-morpholin-4-ylphenyl)-3-(oxolan-2-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743537
3-(1-methylcyclobutyl)-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741913
3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742814
1-(3-cyanophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743328
4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743323
2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 158640850
3-cyclobutyl-4-(3-morpholin-4-ylazetidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743622
3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743471
propan-2-yl 4-(4-morpholin-4-ylphenyl)-1-phenyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742388
ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742813
N-cyclopropylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742636

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743405) is 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is N#CCN1CC(c2nn(-c3ccccc3)c3nc(C(=O)O)cc(-c4ccc(N5CCOCC5)cc4)c23)C1.
What is the InChIKey of 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is QRIFABHZVQPARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c29-10-11-32-17-20(18-32)26-25-23(19-6-8-21(9-7-19)33-12-14-37-15-13-33)16-24(28(35)36)30-27(25)34(31-26)22-4-2-1-3-5-22/h1-9,16,20H,11-15,17-18H2,(H,35,36).
What are the key properties of 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 494.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).