1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine

C21H24F3N5O2S — CID 25069887

IUPAC1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2C(F)(F)F)OCO3)nc2c(N)nccc21
InChIInChI=1S/C21H24F3N5O2S/c1-20(2,3)10-26-6-7-29-13-4-5-27-18(25)17(13)28-19(29)32-16-9-15-14(30-11-31-15)8-12(16)21(22,23)24/h4-5,8-9,26H,6-7,10-11H2,1-3H3,(H2,25,27)
InChIKeyWLVXKJBKJNKGHB-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.55
Rot. Bonds6

About 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25069887) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25069887
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2C(F)(F)F)OCO3)nc2c(N)nccc21
InChIInChI=1S/C21H24F3N5O2S/c1-20(2,3)10-26-6-7-29-13-4-5-27-18(25)17(13)28-19(29)32-16-9-15-14(30-11-31-15)8-12(16)21(22,23)24/h4-5,8-9,26H,6-7,10-11H2,1-3H3,(H2,25,27)
InChIKeyWLVXKJBKJNKGHB-UHFFFAOYSA-N
XLogP4.55
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 25069887) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2C(F)(F)F)OCO3)nc2c(N)nccc21.
What is the InChIKey of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is WLVXKJBKJNKGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-20(2,3)10-26-6-7-29-13-4-5-27-18(25)17(13)28-19(29)32-16-9-15-14(30-11-31-15)8-12(16)21(22,23)24/h4-5,8-9,26H,6-7,10-11H2,1-3H3,(H2,25,27).
What are the key properties of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine?
1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 467.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25069887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).