4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one

C17H19ClF3N5O2 — CID 130355893

IUPAC4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one
SMILESCc1cc(C(F)(F)F)c2nc(C(=O)N3CCN(C(C)(C)C)C(=O)N3)c(Cl)n2c1
InChIInChI=1S/C17H19ClF3N5O2/c1-9-7-10(17(19,20)21)13-22-11(12(18)24(13)8-9)14(27)26-6-5-25(15(28)23-26)16(2,3)4/h7-8H,5-6H2,1-4H3,(H,23,28)
InChIKeyLPYHGVCNEAXUIU-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.50
Rot. Bonds1

About 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one

4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one (PubChem CID 130355893) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one
PubChem CID130355893
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC Name4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one
SMILESCc1cc(C(F)(F)F)c2nc(C(=O)N3CCN(C(C)(C)C)C(=O)N3)c(Cl)n2c1
InChIInChI=1S/C17H19ClF3N5O2/c1-9-7-10(17(19,20)21)13-22-11(12(18)24(13)8-9)14(27)26-6-5-25(15(28)23-26)16(2,3)4/h7-8H,5-6H2,1-4H3,(H,23,28)
InChIKeyLPYHGVCNEAXUIU-UHFFFAOYSA-N
XLogP3.50
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one?
The IUPAC name of 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one (CID 130355893) is 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one.
What is the SMILES notation for 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one?
The canonical SMILES for 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one is Cc1cc(C(F)(F)F)c2nc(C(=O)N3CCN(C(C)(C)C)C(=O)N3)c(Cl)n2c1.
What is the InChIKey of 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one?
The InChIKey is LPYHGVCNEAXUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2/c1-9-7-10(17(19,20)21)13-22-11(12(18)24(13)8-9)14(27)26-6-5-25(15(28)23-26)16(2,3)4/h7-8H,5-6H2,1-4H3,(H,23,28).
What are the key properties of 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one?
4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one has a molecular weight of 417.82 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[3-chloro-6-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,4-triazinan-3-one is sourced from PubChem (CID 130355893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).