methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate

C22H16F3N3O4S — CID 67431260

IUPACmethyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)cnc2c1
InChIInChI=1S/C22H16F3N3O4S/c1-31-21(30)12-6-7-28-15(10-27-18(28)8-12)17-9-16(19(33-17)20(26)29)32-11-13-4-2-3-5-14(13)22(23,24)25/h2-10H,11H2,1H3,(H2,26,29)
InChIKeyZJUKYPRGWBDOBQ-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.55
Rot. Bonds6

About methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate

methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 67431260) has the molecular formula C22H16F3N3O4S and a molecular weight of 475.45 g/mol. Its IUPAC name is methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID67431260
Molecular FormulaC22H16F3N3O4S
Molecular Weight475.45 g/mol
Exact Mass475.08
IUPAC Namemethyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)cnc2c1
InChIInChI=1S/C22H16F3N3O4S/c1-31-21(30)12-6-7-28-15(10-27-18(28)8-12)17-9-16(19(33-17)20(26)29)32-11-13-4-2-3-5-14(13)22(23,24)25/h2-10H,11H2,1H3,(H2,26,29)
InChIKeyZJUKYPRGWBDOBQ-UHFFFAOYSA-N
XLogP4.55
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate (CID 67431260) is methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)cnc2c1.
What is the InChIKey of methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is ZJUKYPRGWBDOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4S/c1-31-21(30)12-6-7-28-15(10-27-18(28)8-12)17-9-16(19(33-17)20(26)29)32-11-13-4-2-3-5-14(13)22(23,24)25/h2-10H,11H2,1H3,(H2,26,29).
What are the key properties of methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate?
methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 475.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 67431260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).