2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine

C39H24ClF6N5S — CID 157199016

IUPAC2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1cccc(C#Cc2c(CCl)nc3ccccn23)c1.FC(F)(F)c1cccc(C#Cc2c(CSc3ccccn3)nc3ccccn23)c1
InChIInChI=1S/C22H14F3N3S.C17H10ClF3N2/c23-22(24,25)17-7-5-6-16(14-17)10-11-19-18(15-29-21-9-1-3-12-26-21)27-20-8-2-4-13-28(19)20;18-11-14-15(23-9-2-1-6-16(23)22-14)8-7-12-4-3-5-13(10-12)17(19,20)21/h1-9,12-14H,15H2;1-6,9-10H,11H2
InChIKeyAQOUKMJRBDFOEK-UHFFFAOYSA-N
MW744.16 g/mol
LogP9.93
Rot. Bonds4

About 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine

2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine (PubChem CID 157199016) has the molecular formula C39H24ClF6N5S and a molecular weight of 744.16 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine
PubChem CID157199016
Molecular FormulaC39H24ClF6N5S
Molecular Weight744.16 g/mol
Exact Mass743.13
IUPAC Name2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1cccc(C#Cc2c(CCl)nc3ccccn23)c1.FC(F)(F)c1cccc(C#Cc2c(CSc3ccccn3)nc3ccccn23)c1
InChIInChI=1S/C22H14F3N3S.C17H10ClF3N2/c23-22(24,25)17-7-5-6-16(14-17)10-11-19-18(15-29-21-9-1-3-12-26-21)27-20-8-2-4-13-28(19)20;18-11-14-15(23-9-2-1-6-16(23)22-14)8-7-12-4-3-5-13(10-12)17(19,20)21/h1-9,12-14H,15H2;1-6,9-10H,11H2
InChIKeyAQOUKMJRBDFOEK-UHFFFAOYSA-N
XLogP9.93
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.16
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(Trifluoromethyl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]sulfanylimidazo[1,5-a]pyridine
CID 101764492
2-Phenyl-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylimidazo[1,2-a]pyridine
CID 3846234
5-[3-(6-Propan-2-ylsulfanyl-3-pyridinyl)imidazo[1,2-a]pyridin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 76287096
2-((Pyridin-2-ylthio)methyl)-3-((3-(trifluoromethyl)phenyl)ethynyl)imidazo-[1,2-a]pyridine
CID 90032049
2-(3-Ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine
CID 134560606
2-[3-Ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine
CID 134560737
6-Chloro-2-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylimidazo[1,2-a]pyridine
CID 141419736
Ethane;2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine
CID 142357388
2-[5-(5,6-Dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
CID 145075317
2-[3-Ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
CID 146383937
2-(chloromethyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[(1-methyl-4-phenyl-2,3-dihydropyrrol-2-yl)sulfanylmethyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine;1-methyl-4-phenyl-3H-pyrrole-2-thione;6-methylpyridin-2-amine
CID 157160435
2-(chloromethyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridine;3-methyl-5-phenyl-1H-imidazole-2-thione;2-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine;6-(trifluoromethyl)pyridin-2-amine
CID 157248924

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine?
The IUPAC name of 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine (CID 157199016) is 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine is FC(F)(F)c1cccc(C#Cc2c(CCl)nc3ccccn23)c1.FC(F)(F)c1cccc(C#Cc2c(CSc3ccccn3)nc3ccccn23)c1.
What is the InChIKey of 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine?
The InChIKey is AQOUKMJRBDFOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3S.C17H10ClF3N2/c23-22(24,25)17-7-5-6-16(14-17)10-11-19-18(15-29-21-9-1-3-12-26-21)27-20-8-2-4-13-28(19)20;18-11-14-15(23-9-2-1-6-16(23)22-14)8-7-12-4-3-5-13(10-12)17(19,20)21/h1-9,12-14H,15H2;1-6,9-10H,11H2.
What are the key properties of 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine?
2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine has a molecular weight of 744.16 g/mol, XLogP of 9.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine;2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 157199016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).