3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide

C13H17F3N4O2S — CID 129002390

IUPAC3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide
SMILESN#CCCCS(=O)(=O)NCC1CCc2nc(C(F)(F)F)cn2C1
InChIInChI=1S/C13H17F3N4O2S/c14-13(15,16)11-9-20-8-10(3-4-12(20)19-11)7-18-23(21,22)6-2-1-5-17/h9-10,18H,1-4,6-8H2
InChIKeyPTHQPMPUFUIERC-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.69
Rot. Bonds6

About 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide

3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide (PubChem CID 129002390) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide
PubChem CID129002390
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide
SMILESN#CCCCS(=O)(=O)NCC1CCc2nc(C(F)(F)F)cn2C1
InChIInChI=1S/C13H17F3N4O2S/c14-13(15,16)11-9-20-8-10(3-4-12(20)19-11)7-18-23(21,22)6-2-1-5-17/h9-10,18H,1-4,6-8H2
InChIKeyPTHQPMPUFUIERC-UHFFFAOYSA-N
XLogP1.69
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide (CID 129002390) is 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide is N#CCCCS(=O)(=O)NCC1CCc2nc(C(F)(F)F)cn2C1.
What is the InChIKey of 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide?
The InChIKey is PTHQPMPUFUIERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c14-13(15,16)11-9-20-8-10(3-4-12(20)19-11)7-18-23(21,22)6-2-1-5-17/h9-10,18H,1-4,6-8H2.
What are the key properties of 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide?
3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide has a molecular weight of 350.37 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 129002390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).