tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid

C36H31F6N5O4 — CID 87227824

IUPACtert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid
SMILESCc1cccc2nc(C(=O)O)c(-c3cccc(C(F)(F)F)c3)n12.Cc1cccc2nc(NC(=O)OC(C)(C)C)c(-c3cccc(C(F)(F)F)c3)n12
InChIInChI=1S/C20H20F3N3O2.C16H11F3N2O2/c1-12-7-5-10-15-24-17(25-18(27)28-19(2,3)4)16(26(12)15)13-8-6-9-14(11-13)20(21,22)23;1-9-4-2-7-12-20-13(15(22)23)14(21(9)12)10-5-3-6-11(8-10)16(17,18)19/h5-11H,1-4H3,(H,25,27);2-8H,1H3,(H,22,23)
InChIKeyCQFDQDMMXZZLSY-UHFFFAOYSA-N
MW711.66 g/mol
LogP9.70
Rot. Bonds4

About tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid

tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid (PubChem CID 87227824) has the molecular formula C36H31F6N5O4 and a molecular weight of 711.66 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid
PubChem CID87227824
Molecular FormulaC36H31F6N5O4
Molecular Weight711.66 g/mol
Exact Mass711.23
IUPAC Nametert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid
SMILESCc1cccc2nc(C(=O)O)c(-c3cccc(C(F)(F)F)c3)n12.Cc1cccc2nc(NC(=O)OC(C)(C)C)c(-c3cccc(C(F)(F)F)c3)n12
InChIInChI=1S/C20H20F3N3O2.C16H11F3N2O2/c1-12-7-5-10-15-24-17(25-18(27)28-19(2,3)4)16(26(12)15)13-8-6-9-14(11-13)20(21,22)23;1-9-4-2-7-12-20-13(15(22)23)14(21(9)12)10-5-3-6-11(8-10)16(17,18)19/h5-11H,1-4H3,(H,25,27);2-8H,1H3,(H,22,23)
InChIKeyCQFDQDMMXZZLSY-UHFFFAOYSA-N
XLogP9.70
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.66
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid?
The IUPAC name of tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid (CID 87227824) is tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid is Cc1cccc2nc(C(=O)O)c(-c3cccc(C(F)(F)F)c3)n12.Cc1cccc2nc(NC(=O)OC(C)(C)C)c(-c3cccc(C(F)(F)F)c3)n12.
What is the InChIKey of tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid?
The InChIKey is CQFDQDMMXZZLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2.C16H11F3N2O2/c1-12-7-5-10-15-24-17(25-18(27)28-19(2,3)4)16(26(12)15)13-8-6-9-14(11-13)20(21,22)23;1-9-4-2-7-12-20-13(15(22)23)14(21(9)12)10-5-3-6-11(8-10)16(17,18)19/h5-11H,1-4H3,(H,25,27);2-8H,1H3,(H,22,23).
What are the key properties of tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid?
tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid has a molecular weight of 711.66 g/mol, XLogP of 9.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamate;5-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid is sourced from PubChem (CID 87227824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).