methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate

C21H21F3N4O4 — CID 155166964

IUPACmethyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1cc2nc(CCC(C)(C)O)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4/c1-20(2,31)8-7-12-10-28-11-15(13(19(30)32-3)9-17(28)25-12)27-18(29)14-5-4-6-16(26-14)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,27,29)
InChIKeyJBCSVRIFKNFSSR-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.49
Rot. Bonds6

About methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate

methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 155166964) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID155166964
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Namemethyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1cc2nc(CCC(C)(C)O)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4/c1-20(2,31)8-7-12-10-28-11-15(13(19(30)32-3)9-17(28)25-12)27-18(29)14-5-4-6-16(26-14)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,27,29)
InChIKeyJBCSVRIFKNFSSR-UHFFFAOYSA-N
XLogP3.49
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate (CID 155166964) is methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1cc2nc(CCC(C)(C)O)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is JBCSVRIFKNFSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-20(2,31)8-7-12-10-28-11-15(13(19(30)32-3)9-17(28)25-12)27-18(29)14-5-4-6-16(26-14)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?
methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 155166964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).