methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate

C21H21F2N3O4 — CID 165017034

IUPACmethyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate
SMILESCCOc1cc2nc(CCC(=O)OC)cn2cc1CC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C21H21F2N3O4/c1-3-30-18-10-19-24-14(7-8-20(28)29-2)12-26(19)11-13(18)9-17(27)15-5-4-6-16(25-15)21(22)23/h4-6,10-12,21H,3,7-9H2,1-2H3
InChIKeyNXXMWROYZUGXOC-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.60
Rot. Bonds9

About methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate

methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate (PubChem CID 165017034) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate
PubChem CID165017034
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Namemethyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate
SMILESCCOc1cc2nc(CCC(=O)OC)cn2cc1CC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C21H21F2N3O4/c1-3-30-18-10-19-24-14(7-8-20(28)29-2)12-26(19)11-13(18)9-17(27)15-5-4-6-16(25-15)21(22)23/h4-6,10-12,21H,3,7-9H2,1-2H3
InChIKeyNXXMWROYZUGXOC-UHFFFAOYSA-N
XLogP3.60
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate?
The IUPAC name of methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate (CID 165017034) is methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate?
The canonical SMILES for methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate is CCOc1cc2nc(CCC(=O)OC)cn2cc1CC(=O)c1cccc(C(F)F)n1.
What is the InChIKey of methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate?
The InChIKey is NXXMWROYZUGXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-3-30-18-10-19-24-14(7-8-20(28)29-2)12-26(19)11-13(18)9-17(27)15-5-4-6-16(25-15)21(22)23/h4-6,10-12,21H,3,7-9H2,1-2H3.
What are the key properties of methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate?
methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate has a molecular weight of 417.41 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2-[6-(difluoromethyl)-2-pyridinyl]-2-oxoethyl]-7-ethoxyimidazo[1,2-a]pyridin-2-yl]propanoate is sourced from PubChem (CID 165017034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).