3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine

C28H35ClF3N5O3 — CID 158267520

IUPAC3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine
SMILESCCCCCCCCCCNCc1cn(C)cn1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccco3)cn2c1Cl
InChIInChI=1S/C15H29N3.C13H6ClF3N2O3/c1-3-4-5-6-7-8-9-10-11-16-12-15-13-18(2)14-17-15;14-10-9(12(20)21)18-11-7(13(15,16)17)4-6(5-19(10)11)8-2-1-3-22-8/h13-14,16H,3-12H2,1-2H3;1-5H,(H,20,21)
InChIKeyGIQCAUVZTLYUKO-UHFFFAOYSA-N
MW582.07 g/mol
LogP7.62
Rot. Bonds13

About 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine

3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine (PubChem CID 158267520) has the molecular formula C28H35ClF3N5O3 and a molecular weight of 582.07 g/mol. Its IUPAC name is 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine.

Molecular Properties

Compound Name3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine
PubChem CID158267520
Molecular FormulaC28H35ClF3N5O3
Molecular Weight582.07 g/mol
Exact Mass581.24
IUPAC Name3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine
SMILESCCCCCCCCCCNCc1cn(C)cn1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccco3)cn2c1Cl
InChIInChI=1S/C15H29N3.C13H6ClF3N2O3/c1-3-4-5-6-7-8-9-10-11-16-12-15-13-18(2)14-17-15;14-10-9(12(20)21)18-11-7(13(15,16)17)4-6(5-19(10)11)8-2-1-3-22-8/h13-14,16H,3-12H2,1-2H3;1-5H,(H,20,21)
InChIKeyGIQCAUVZTLYUKO-UHFFFAOYSA-N
XLogP7.62
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.07
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine with MolForge

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Related Compounds

3-(1-{[3-Chloro-6-(3-furanyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-4-piperidinyl)-1,3-oxazolidine-2,4-dione
CID 46870533
3-(1-{[3-Chloro-6-(3-furanyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-4-piperidinyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 46870628
3-[1-[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 46870987
1-[1-[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 46870989
4-[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-phenylpiperazin-2-one
CID 51356732
(3-Chloro-6-furan-3-yl-8-trifluoromethyl-imidazo[1,2-a]pyridin-2-yl)-[3-(2-fluoro-phenyl)-pyrrolidin-1-yl]-methanone
CID 57774684
[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 57774713
[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 57774909
US10987354, Example 8
CID 135136908
N-benzyl-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 808816
3-Benzyl-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridine
CID 51359014
4-[5-(furan-2-yl)-4-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 137638664

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine?
The IUPAC name of 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine (CID 158267520) is 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine.
What is the SMILES notation for 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine?
The canonical SMILES for 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine is CCCCCCCCCCNCc1cn(C)cn1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccco3)cn2c1Cl.
What is the InChIKey of 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine?
The InChIKey is GIQCAUVZTLYUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3.C13H6ClF3N2O3/c1-3-4-5-6-7-8-9-10-11-16-12-15-13-18(2)14-17-15;14-10-9(12(20)21)18-11-7(13(15,16)17)4-6(5-19(10)11)8-2-1-3-22-8/h13-14,16H,3-12H2,1-2H3;1-5H,(H,20,21).
What are the key properties of 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine?
3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine has a molecular weight of 582.07 g/mol, XLogP of 7.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[(1-methylimidazol-4-yl)methyl]decan-1-amine is sourced from PubChem (CID 158267520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).