N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine

C14H18F3N3S — CID 116617067

IUPACN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCSC(F)(F)F)c2ncccc12
InChIInChI=1S/C14H18F3N3S/c1-2-5-18-9-11-10-20(7-8-21-14(15,16)17)13-12(11)4-3-6-19-13/h3-4,6,10,18H,2,5,7-9H2,1H3
InChIKeyTZYNJDFBBKIKLC-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.79
Rot. Bonds7

About N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine (PubChem CID 116617067) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
PubChem CID116617067
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCSC(F)(F)F)c2ncccc12
InChIInChI=1S/C14H18F3N3S/c1-2-5-18-9-11-10-20(7-8-21-14(15,16)17)13-12(11)4-3-6-19-13/h3-4,6,10,18H,2,5,7-9H2,1H3
InChIKeyTZYNJDFBBKIKLC-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66412006
N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66411620
N-[[1-(3-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66411029
N-[[1-(1,2-oxazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66411229
2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
CID 79619622
N-[(1-octylpyrrolo[2,3-b]pyridin-3-yl)methyl]ethanamine
CID 66411018
N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66412791
N-[[1-(2-pyrazol-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66412190
N-[[1-(3-ethoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-methoxyethanamine
CID 66412817
N-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66411997
N-[[1-(3,3,3-trifluoropropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine
CID 66410846
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
CID 66413562

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine (CID 116617067) is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine is CCCNCc1cn(CCSC(F)(F)F)c2ncccc12.
What is the InChIKey of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine?
The InChIKey is TZYNJDFBBKIKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S/c1-2-5-18-9-11-10-20(7-8-21-14(15,16)17)13-12(11)4-3-6-19-13/h3-4,6,10,18H,2,5,7-9H2,1H3.
What are the key properties of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine?
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine has a molecular weight of 317.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 116617067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).