ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate

C16H22FN3O3 — CID 131679923

IUPACethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(C(=O)C2(F)CCC2)Cc2ncn(CC)c21
InChIInChI=1S/C16H22FN3O3/c1-3-19-10-18-12-9-20(15(22)16(17)6-5-7-16)8-11(13(12)19)14(21)23-4-2/h10-11H,3-9H2,1-2H3
InChIKeyHMYQLKSVFZMOSA-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.78
Rot. Bonds4

About ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate

ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate (PubChem CID 131679923) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
PubChem CID131679923
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nameethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(C(=O)C2(F)CCC2)Cc2ncn(CC)c21
InChIInChI=1S/C16H22FN3O3/c1-3-19-10-18-12-9-20(15(22)16(17)6-5-7-16)8-11(13(12)19)14(21)23-4-2/h10-11H,3-9H2,1-2H3
InChIKeyHMYQLKSVFZMOSA-UHFFFAOYSA-N
XLogP1.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate (CID 131679923) is ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate is CCOC(=O)C1CN(C(=O)C2(F)CCC2)Cc2ncn(CC)c21.
What is the InChIKey of ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The InChIKey is HMYQLKSVFZMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-3-19-10-18-12-9-20(15(22)16(17)6-5-7-16)8-11(13(12)19)14(21)23-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-(1-fluorocyclobutanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate is sourced from PubChem (CID 131679923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).