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

C31H34ClF6N3O4 — CID 157310503

IUPAC3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine
SMILESCCCCCCCCCCNCc1ccc(OC(F)(F)F)cc1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccco3)cn2c1Cl
InChIInChI=1S/C18H28F3NO.C13H6ClF3N2O3/c1-2-3-4-5-6-7-8-9-14-22-15-16-10-12-17(13-11-16)23-18(19,20)21;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/h10-13,22H,2-9,14-15H2,1H3;1-5H,(H,20,21)
InChIKeyBCZGHXMWWOQDGB-UHFFFAOYSA-N
MW662.07 g/mol
LogP9.78
Rot. Bonds14

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

3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine (PubChem CID 157310503) has the molecular formula C31H34ClF6N3O4 and a molecular weight of 662.07 g/mol. Its IUPAC name is 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine.

Molecular Properties

Compound Name3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine
PubChem CID157310503
Molecular FormulaC31H34ClF6N3O4
Molecular Weight662.07 g/mol
Exact Mass661.21
IUPAC Name3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine
SMILESCCCCCCCCCCNCc1ccc(OC(F)(F)F)cc1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccco3)cn2c1Cl
InChIInChI=1S/C18H28F3NO.C13H6ClF3N2O3/c1-2-3-4-5-6-7-8-9-14-22-15-16-10-12-17(13-11-16)23-18(19,20)21;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/h10-13,22H,2-9,14-15H2,1H3;1-5H,(H,20,21)
InChIKeyBCZGHXMWWOQDGB-UHFFFAOYSA-N
XLogP9.78
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.07
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
CID 71449811
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-Chloro-6-furan-3-yl-8-trifluoromethyl-imidazo[1,2-a]pyridin-2-yl)-[3-(2-fluoro-phenyl)-pyrrolidin-1-yl]-methanone
CID 57774684
Ethyl 5-(furan-2-ylmethylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580134
3-Benzyl-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridine
CID 51359014
US11091495, Example 3
CID 139381724
Methyl 3-benzyl-2-(furan-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359032
Methyl 2-(furan-2-yl)-3-[(4-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359036
3-[(3-Fluorophenyl)methyl]-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridine
CID 51359063
2-(Furan-2-yl)-3-[(2-methoxyphenyl)methyl]-6-methylimidazo[1,2-a]pyridine
CID 51359068
Methyl 3-[(3-fluorophenyl)methyl]-2-(furan-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359969
3-[(3-Chlorophenyl)methyl]-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridine
CID 51359988

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-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine (CID 157310503) is 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine is CCCCCCCCCCNCc1ccc(OC(F)(F)F)cc1.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-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine?
The InChIKey is BCZGHXMWWOQDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3NO.C13H6ClF3N2O3/c1-2-3-4-5-6-7-8-9-14-22-15-16-10-12-17(13-11-16)23-18(19,20)21;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/h10-13,22H,2-9,14-15H2,1H3;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-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine?
3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine has a molecular weight of 662.07 g/mol, XLogP of 9.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[4-(trifluoromethoxy)phenyl]methyl]decan-1-amine is sourced from PubChem (CID 157310503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).