2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine

C12H12F5N5 — CID 157110168

IUPAC2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine
SMILES[H]/N=C(\CN)c1nn(CCC(F)(F)C(F)(F)F)c2ncccc12
InChIInChI=1S/C12H12F5N5/c13-11(14,12(15,16)17)3-5-22-10-7(2-1-4-20-10)9(21-22)8(19)6-18/h1-2,4,19H,3,5-6,18H2/b19-8+
InChIKeyAGTITNKGNDXJEF-UFWORHAWSA-N
MW321.25 g/mol
LogP2.35
Rot. Bonds5

About 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine

2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine (PubChem CID 157110168) has the molecular formula C12H12F5N5 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine.

Molecular Properties

Compound Name2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine
PubChem CID157110168
Molecular FormulaC12H12F5N5
Molecular Weight321.25 g/mol
Exact Mass321.10
IUPAC Name2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine
SMILES[H]/N=C(\CN)c1nn(CCC(F)(F)C(F)(F)F)c2ncccc12
InChIInChI=1S/C12H12F5N5/c13-11(14,12(15,16)17)3-5-22-10-7(2-1-4-20-10)9(21-22)8(19)6-18/h1-2,4,19H,3,5-6,18H2/b19-8+
InChIKeyAGTITNKGNDXJEF-UFWORHAWSA-N
XLogP2.35
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86678983
1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86679010
5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86715168
6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide
CID 86678973
2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 71736526
1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
CID 170093003
(5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 139537889
6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 154065901
2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetic acid
CID 71009624
7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide
CID 122616751
N'-amino-1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 66655946
N'-amino-1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 123648665

Frequently Asked Questions

What is the IUPAC name of 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine?
The IUPAC name of 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine (CID 157110168) is 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine.
What is the SMILES notation for 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine?
The canonical SMILES for 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine is [H]/N=C(\CN)c1nn(CCC(F)(F)C(F)(F)F)c2ncccc12.
What is the InChIKey of 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine?
The InChIKey is AGTITNKGNDXJEF-UFWORHAWSA-N. The full InChI is InChI=1S/C12H12F5N5/c13-11(14,12(15,16)17)3-5-22-10-7(2-1-4-20-10)9(21-22)8(19)6-18/h1-2,4,19H,3,5-6,18H2/b19-8+.
What are the key properties of 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine?
2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine has a molecular weight of 321.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine is sourced from PubChem (CID 157110168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).