ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate

C18H21F2N3O2 — CID 167969435

IUPACethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCCC2c2cc(F)ccc2F)n1C
InChIInChI=1S/C18H21F2N3O2/c1-4-25-17(24)16-11(2)21-18(22(16)3)23-9-5-6-15(23)13-10-12(19)7-8-14(13)20/h7-8,10,15H,4-6,9H2,1-3H3
InChIKeyBHBQVWSKTPORJE-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.52
Rot. Bonds4

About ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate

ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate (PubChem CID 167969435) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate
PubChem CID167969435
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Nameethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCCC2c2cc(F)ccc2F)n1C
InChIInChI=1S/C18H21F2N3O2/c1-4-25-17(24)16-11(2)21-18(22(16)3)23-9-5-6-15(23)13-10-12(19)7-8-14(13)20/h7-8,10,15H,4-6,9H2,1-3H3
InChIKeyBHBQVWSKTPORJE-UHFFFAOYSA-N
XLogP3.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 158005063
5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile
CID 166306917
ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate
CID 146822521
ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
CID 151106349
lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide
CID 157257466
ethyl 4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 123482196
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642
ethyl 5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664567
fluoro 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166763914
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
ethyl 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
ethyl 3,5-dimethyl-2-(4-propan-2-ylpiperazin-1-yl)imidazole-4-carboxylate
CID 154766832

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate (CID 167969435) is ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(N2CCCC2c2cc(F)ccc2F)n1C.
What is the InChIKey of ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate?
The InChIKey is BHBQVWSKTPORJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-4-25-17(24)16-11(2)21-18(22(16)3)23-9-5-6-15(23)13-10-12(19)7-8-14(13)20/h7-8,10,15H,4-6,9H2,1-3H3.
What are the key properties of ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate?
ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 167969435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).