ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate

C17H22FN3O3 — CID 175629500

IUPACethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate
SMILESC=C/C(F)=C(\CC)C(=O)NC(C(=O)OCC)c1ncn2c1CCC2
InChIInChI=1S/C17H22FN3O3/c1-4-11(12(18)5-2)16(22)20-15(17(23)24-6-3)14-13-8-7-9-21(13)10-19-14/h5,10,15H,2,4,6-9H2,1,3H3,(H,20,22)/b12-11-
InChIKeyMMBKTIBFJYFOKC-QXMHVHEDSA-N
MW335.38 g/mol
LogP2.37
Rot. Bonds7

About ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate

ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate (PubChem CID 175629500) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate
PubChem CID175629500
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Nameethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate
SMILESC=C/C(F)=C(\CC)C(=O)NC(C(=O)OCC)c1ncn2c1CCC2
InChIInChI=1S/C17H22FN3O3/c1-4-11(12(18)5-2)16(22)20-15(17(23)24-6-3)14-13-8-7-9-21(13)10-19-14/h5,10,15H,2,4,6-9H2,1,3H3,(H,20,22)/b12-11-
InChIKeyMMBKTIBFJYFOKC-QXMHVHEDSA-N
XLogP2.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 155426335
CID 155426335
CID 156505717
CID 156505717
CID 163658912
CID 163658912
CID 169679050
CID 169679050
CID 175730373
CID 175730373
CID 176062772
CID 176062772
CID 153380888
CID 153380888
CID 155429244
CID 155429244
CID 155906137
CID 155906137
CID 156505846
CID 156505846
CID 156506229
CID 156506229
CID 156506494
CID 156506494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate?
The IUPAC name of ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate (CID 175629500) is ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate.
What is the SMILES notation for ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate?
The canonical SMILES for ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate is C=C/C(F)=C(\CC)C(=O)NC(C(=O)OCC)c1ncn2c1CCC2.
What is the InChIKey of ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate?
The InChIKey is MMBKTIBFJYFOKC-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-4-11(12(18)5-2)16(22)20-15(17(23)24-6-3)14-13-8-7-9-21(13)10-19-14/h5,10,15H,2,4,6-9H2,1,3H3,(H,20,22)/b12-11-.
What are the key properties of ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate?
ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate has a molecular weight of 335.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(2Z)-2-ethyl-3-fluoropenta-2,4-dienoyl]amino]acetate is sourced from PubChem (CID 175629500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).