ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate

C20H22F2N4O4 — CID 156826458

IUPACethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(=O)OCC)cn1
InChIInChI=1S/C20H22F2N4O4/c1-3-29-18(27)15-10-25(11-23-15)7-12-5-6-16(24-17(12)19(28)30-4-2)26-8-13-14(9-26)20(13,21)22/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3
InChIKeyQEKUQBMMNYIHPI-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.38
Rot. Bonds7

About ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate

ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate (PubChem CID 156826458) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
PubChem CID156826458
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Nameethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(=O)OCC)cn1
InChIInChI=1S/C20H22F2N4O4/c1-3-29-18(27)15-10-25(11-23-15)7-12-5-6-16(24-17(12)19(28)30-4-2)26-8-13-14(9-26)20(13,21)22/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3
InChIKeyQEKUQBMMNYIHPI-UHFFFAOYSA-N
XLogP2.38
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate (CID 156826458) is ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(=O)OCC)cn1.
What is the InChIKey of ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate?
The InChIKey is QEKUQBMMNYIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-3-29-18(27)15-10-25(11-23-15)7-12-5-6-16(24-17(12)19(28)30-4-2)26-8-13-14(9-26)20(13,21)22/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate?
ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 156826458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).