methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C20H20F2N2O4 — CID 67541207

IUPACmethyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(-c2cccc(F)c2F)nc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H20F2N2O4/c1-20(2,3)28-19(26)24-16(18(25)27-4)10-12-8-9-15(23-11-12)13-6-5-7-14(21)17(13)22/h5-11H,1-4H3,(H,24,26)
InChIKeyXBCLSUVEUUJADY-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.07
Rot. Bonds4

About methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 67541207) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID67541207
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Namemethyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(-c2cccc(F)c2F)nc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H20F2N2O4/c1-20(2,3)28-19(26)24-16(18(25)27-4)10-12-8-9-15(23-11-12)13-6-5-7-14(21)17(13)22/h5-11H,1-4H3,(H,24,26)
InChIKeyXBCLSUVEUUJADY-UHFFFAOYSA-N
XLogP4.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 67541207) is methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)C(=Cc1ccc(-c2cccc(F)c2F)nc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is XBCLSUVEUUJADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-20(2,3)28-19(26)24-16(18(25)27-4)10-12-8-9-15(23-11-12)13-6-5-7-14(21)17(13)22/h5-11H,1-4H3,(H,24,26).
What are the key properties of methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 390.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 67541207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).