4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide

C21H33FN4O2 — CID 143088849

IUPAC4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCC(C)(C)CNC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2
InChIInChI=1S/C21H33FN4O2/c1-19(2,3)14-24-18(28)20-4-7-21(8-5-20,9-6-20)25-12-17(27)26-13-15(22)10-16(26)11-23/h15-16,25H,4-10,12-14H2,1-3H3,(H,24,28)
InChIKeyRWANEWGCAZGDIK-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.29
Rot. Bonds5

About 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 143088849) has the molecular formula C21H33FN4O2 and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID143088849
Molecular FormulaC21H33FN4O2
Molecular Weight392.52 g/mol
Exact Mass392.26
IUPAC Name4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCC(C)(C)CNC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2
InChIInChI=1S/C21H33FN4O2/c1-19(2,3)14-24-18(28)20-4-7-21(8-5-20,9-6-20)25-12-17(27)26-13-15(22)10-16(26)11-23/h15-16,25H,4-10,12-14H2,1-3H3,(H,24,28)
InChIKeyRWANEWGCAZGDIK-UHFFFAOYSA-N
XLogP2.29
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 59009945
4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 23150602
(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143086784
(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 59383140
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 89165722
cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143732992
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 11711267
4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088846
4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
CID 11952719

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide (CID 143088849) is 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide is CC(C)(C)CNC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2.
What is the InChIKey of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is RWANEWGCAZGDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O2/c1-19(2,3)14-24-18(28)20-4-7-21(8-5-20,9-6-20)25-12-17(27)26-13-15(22)10-16(26)11-23/h15-16,25H,4-10,12-14H2,1-3H3,(H,24,28).
What are the key properties of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 392.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 143088849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).