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

C24H37FN4O2 — CID 23150602

IUPAC4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCC(NC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2)C1CCCCC1
InChIInChI=1S/C24H37FN4O2/c1-17(18-5-3-2-4-6-18)28-22(31)23-7-10-24(11-8-23,12-9-23)27-15-21(30)29-16-19(25)13-20(29)14-26/h17-20,27H,2-13,15-16H2,1H3,(H,28,31)
InChIKeyFOMZRIVSFRMBNC-UHFFFAOYSA-N
MW432.58 g/mol
LogP3.22
Rot. Bonds6

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

4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 23150602) has the molecular formula C24H37FN4O2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID23150602
Molecular FormulaC24H37FN4O2
Molecular Weight432.58 g/mol
Exact Mass432.29
IUPAC Name4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCC(NC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2)C1CCCCC1
InChIInChI=1S/C24H37FN4O2/c1-17(18-5-3-2-4-6-18)28-22(31)23-7-10-24(11-8-23,12-9-23)27-15-21(30)29-16-19(25)13-20(29)14-26/h17-20,27H,2-13,15-16H2,1H3,(H,28,31)
InChIKeyFOMZRIVSFRMBNC-UHFFFAOYSA-N
XLogP3.22
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide with MolForge

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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-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088849
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
(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
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
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
(2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 89165702
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
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46852738
ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 140565222

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 23150602) is 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)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-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide is CC(NC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2)C1CCCCC1.
What is the InChIKey of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is FOMZRIVSFRMBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN4O2/c1-17(18-5-3-2-4-6-18)28-22(31)23-7-10-24(11-8-23,12-9-23)27-15-21(30)29-16-19(25)13-20(29)14-26/h17-20,27H,2-13,15-16H2,1H3,(H,28,31).
What are the key properties of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 432.58 g/mol, XLogP of 3.22, 6 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-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 23150602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).