ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate

C20H24F2N4O2 — CID 156826361

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cnc(C(=O)OCC)c1
InChIInChI=1S/C20H24F2N4O2/c1-3-5-16-13(8-25-11-17(23-12-25)19(27)28-4-2)6-7-18(24-16)26-9-14-15(10-26)20(14,21)22/h6-7,11-12,14-15H,3-5,8-10H2,1-2H3
InChIKeyJTKAZHDHDNWJKB-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.16
Rot. Bonds7

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

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate (PubChem CID 156826361) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate
PubChem CID156826361
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cnc(C(=O)OCC)c1
InChIInChI=1S/C20H24F2N4O2/c1-3-5-16-13(8-25-11-17(23-12-25)19(27)28-4-2)6-7-18(24-16)26-9-14-15(10-26)20(14,21)22/h6-7,11-12,14-15H,3-5,8-10H2,1-2H3
InChIKeyJTKAZHDHDNWJKB-UHFFFAOYSA-N
XLogP3.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate (CID 156826361) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate is CCCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cnc(C(=O)OCC)c1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate?
The InChIKey is JTKAZHDHDNWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-3-5-16-13(8-25-11-17(23-12-25)19(27)28-4-2)6-7-18(24-16)26-9-14-15(10-26)20(14,21)22/h6-7,11-12,14-15H,3-5,8-10H2,1-2H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 156826361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).