(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C20H17FN6 — CID 145033191

IUPAC(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C(=C/C)c1ncc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1F
InChIInChI=1S/C20H17FN6/c1-3-11(9-12(22)4-2)18-17(21)16-15(10-23-18)26-27-19(16)20-24-13-7-5-6-8-14(13)25-20/h3-10H,2,22H2,1H3,(H,24,25)(H,26,27)/b11-3+,12-9+
InChIKeyZVDYQRYCHBOIRR-NLQSNWAZSA-N
MW360.40 g/mol
LogP4.07
Rot. Bonds4

About (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145033191) has the molecular formula C20H17FN6 and a molecular weight of 360.40 g/mol. Its IUPAC name is (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
PubChem CID145033191
Molecular FormulaC20H17FN6
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C(=C/C)c1ncc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1F
InChIInChI=1S/C20H17FN6/c1-3-11(9-12(22)4-2)18-17(21)16-15(10-23-18)26-27-19(16)20-24-13-7-5-6-8-14(13)25-20/h3-10H,2,22H2,1H3,(H,24,25)(H,26,27)/b11-3+,12-9+
InChIKeyZVDYQRYCHBOIRR-NLQSNWAZSA-N
XLogP4.07
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine with MolForge

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Related Compounds

(2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145037402
(3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145037833
(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145037631
N-[5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 136942705
4-fluoro-3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
CID 136944028
N'-[(E)-2-[4-fluoro-3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide
CID 137232603
(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine
CID 145249709
3-(1H-benzimidazol-2-yl)-5-fluoro-1H-indazole
CID 135820247
N-[[5-[4-fluoro-3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136944010
2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide
CID 175887320
4-fluoro-3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
CID 137102119
acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 145033614

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145033191) is (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(N)=C\C(=C/C)c1ncc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1F.
What is the InChIKey of (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The InChIKey is ZVDYQRYCHBOIRR-NLQSNWAZSA-N. The full InChI is InChI=1S/C20H17FN6/c1-3-11(9-12(22)4-2)18-17(21)16-15(10-23-18)26-27-19(16)20-24-13-7-5-6-8-14(13)25-20/h3-10H,2,22H2,1H3,(H,24,25)(H,26,27)/b11-3+,12-9+.
What are the key properties of (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 360.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145033191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).