3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine

C17H21F2N3 — CID 138718286

IUPAC3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine
SMILESCCC1=C(N)N(C)CC(C#CC2=C(F)C=CC(N)CC2F)=C1
InChIInChI=1S/C17H21F2N3/c1-3-12-8-11(10-22(2)17(12)21)4-6-14-15(18)7-5-13(20)9-16(14)19/h5,7-8,13,16H,3,9-10,20-21H2,1-2H3
InChIKeyAJMRXIXHADSJJJ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.29
Rot. Bonds1

About 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine

3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine (PubChem CID 138718286) has the molecular formula C17H21F2N3 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine.

Molecular Properties

Compound Name3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine
PubChem CID138718286
Molecular FormulaC17H21F2N3
Molecular Weight305.37 g/mol
Exact Mass305.17
IUPAC Name3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine
SMILESCCC1=C(N)N(C)CC(C#CC2=C(F)C=CC(N)CC2F)=C1
InChIInChI=1S/C17H21F2N3/c1-3-12-8-11(10-22(2)17(12)21)4-6-14-15(18)7-5-13(20)9-16(14)19/h5,7-8,13,16H,3,9-10,20-21H2,1-2H3
InChIKeyAJMRXIXHADSJJJ-UHFFFAOYSA-N
XLogP2.29
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine?
The IUPAC name of 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine (CID 138718286) is 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine.
What is the SMILES notation for 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine?
The canonical SMILES for 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine is CCC1=C(N)N(C)CC(C#CC2=C(F)C=CC(N)CC2F)=C1.
What is the InChIKey of 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine?
The InChIKey is AJMRXIXHADSJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3/c1-3-12-8-11(10-22(2)17(12)21)4-6-14-15(18)7-5-13(20)9-16(14)19/h5,7-8,13,16H,3,9-10,20-21H2,1-2H3.
What are the key properties of 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine?
3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine has a molecular weight of 305.37 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine is sourced from PubChem (CID 138718286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).