6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine

C17H18FN3 — CID 155197799

IUPAC6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine
SMILESCN(C)C1=CC=CCC1C#Cc1cc2c([nH]1)=NCC(F)C=2
InChIInChI=1S/C17H18FN3/c1-21(2)16-6-4-3-5-12(16)7-8-15-10-13-9-14(18)11-19-17(13)20-15/h3-4,6,9-10,12,14H,5,11H2,1-2H3,(H,19,20)
InChIKeySWRIDEZTDACNAT-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.14
Rot. Bonds1

About 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine

6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine (PubChem CID 155197799) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine
PubChem CID155197799
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine
SMILESCN(C)C1=CC=CCC1C#Cc1cc2c([nH]1)=NCC(F)C=2
InChIInChI=1S/C17H18FN3/c1-21(2)16-6-4-3-5-12(16)7-8-15-10-13-9-14(18)11-19-17(13)20-15/h3-4,6,9-10,12,14H,5,11H2,1-2H3,(H,19,20)
InChIKeySWRIDEZTDACNAT-UHFFFAOYSA-N
XLogP1.14
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine (CID 155197799) is 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine is CN(C)C1=CC=CCC1C#Cc1cc2c([nH]1)=NCC(F)C=2.
What is the InChIKey of 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine?
The InChIKey is SWRIDEZTDACNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-21(2)16-6-4-3-5-12(16)7-8-15-10-13-9-14(18)11-19-17(13)20-15/h3-4,6,9-10,12,14H,5,11H2,1-2H3,(H,19,20).
What are the key properties of 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine?
6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine has a molecular weight of 283.35 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 155197799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).