2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine

C14H18F3N3 — CID 163646793

IUPAC2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine
SMILESC=C1C(C2CNC3NCC(F)CC32)=C(F)C=C(F)C1N
InChIInChI=1S/C14H18F3N3/c1-6-12(10(16)3-11(17)13(6)18)9-5-20-14-8(9)2-7(15)4-19-14/h3,7-9,13-14,19-20H,1-2,4-5,18H2
InChIKeyIIXDOFQQAAEOGQ-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.45
Rot. Bonds1

About 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine

2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine (PubChem CID 163646793) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine
PubChem CID163646793
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine
SMILESC=C1C(C2CNC3NCC(F)CC32)=C(F)C=C(F)C1N
InChIInChI=1S/C14H18F3N3/c1-6-12(10(16)3-11(17)13(6)18)9-5-20-14-8(9)2-7(15)4-19-14/h3,7-9,13-14,19-20H,1-2,4-5,18H2
InChIKeyIIXDOFQQAAEOGQ-UHFFFAOYSA-N
XLogP1.45
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine 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

2-Fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 118448242
2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
CID 123495117
(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 139453699
2,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-pyrido[2,3-b]indole
CID 132001469
6-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569091
3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569151
6-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569165
5-methyl-3-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569225
5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569251
4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine
CID 176569261
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-amine
CID 176569664
(Z)-N,4-dimethyl-2-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-en-1-amine
CID 176569702

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine?
The IUPAC name of 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine (CID 163646793) is 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine is C=C1C(C2CNC3NCC(F)CC32)=C(F)C=C(F)C1N.
What is the InChIKey of 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine?
The InChIKey is IIXDOFQQAAEOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-6-12(10(16)3-11(17)13(6)18)9-5-20-14-8(9)2-7(15)4-19-14/h3,7-9,13-14,19-20H,1-2,4-5,18H2.
What are the key properties of 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine?
2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine has a molecular weight of 285.31 g/mol, XLogP of 1.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 163646793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).