(3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine

C14H17FN4 — CID 137199184

IUPAC(3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine
SMILESC=C(/C=C(N)\C(F)=C/C)c1[nH]nc2c1C=C(C)CN2
InChIInChI=1S/C14H17FN4/c1-4-11(15)12(16)6-9(3)13-10-5-8(2)7-17-14(10)19-18-13/h4-6H,3,7,16H2,1-2H3,(H2,17,18,19)/b11-4+,12-6+
InChIKeyZYLQBGBAUQSRNL-RYYWOMKVSA-N
MW260.32 g/mol
LogP2.97
Rot. Bonds3

About (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine

(3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine (PubChem CID 137199184) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine
PubChem CID137199184
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name(3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine
SMILESC=C(/C=C(N)\C(F)=C/C)c1[nH]nc2c1C=C(C)CN2
InChIInChI=1S/C14H17FN4/c1-4-11(15)12(16)6-9(3)13-10-5-8(2)7-17-14(10)19-18-13/h4-6H,3,7,16H2,1-2H3,(H2,17,18,19)/b11-4+,12-6+
InChIKeyZYLQBGBAUQSRNL-RYYWOMKVSA-N
XLogP2.97
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine (CID 137199184) is (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine is C=C(/C=C(N)\C(F)=C/C)c1[nH]nc2c1C=C(C)CN2.
What is the InChIKey of (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine?
The InChIKey is ZYLQBGBAUQSRNL-RYYWOMKVSA-N. The full InChI is InChI=1S/C14H17FN4/c1-4-11(15)12(16)6-9(3)13-10-5-8(2)7-17-14(10)19-18-13/h4-6H,3,7,16H2,1-2H3,(H2,17,18,19)/b11-4+,12-6+.
What are the key properties of (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine?
(3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine has a molecular weight of 260.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-fluoro-2-(5-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl)hepta-1,3,5-trien-4-amine is sourced from PubChem (CID 137199184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).