(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C17H29FN4O — CID 58774308

IUPAC(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1CCC(C)N1CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C17H29FN4O/c1-12-5-6-13(2)22(12)11-17(3,4)20-9-16(23)21-10-14(18)7-15(21)8-19/h12-15,20H,5-7,9-11H2,1-4H3/t12?,13?,14-,15-/m0/s1
InChIKeyLCQTWSFBDZUUNV-WUCCLRPBSA-N
MW324.44 g/mol
LogP1.69
Rot. Bonds5

About (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 58774308) has the molecular formula C17H29FN4O and a molecular weight of 324.44 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID58774308
Molecular FormulaC17H29FN4O
Molecular Weight324.44 g/mol
Exact Mass324.23
IUPAC Name(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1CCC(C)N1CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C17H29FN4O/c1-12-5-6-13(2)22(12)11-17(3,4)20-9-16(23)21-10-14(18)7-15(21)8-19/h12-15,20H,5-7,9-11H2,1-4H3/t12?,13?,14-,15-/m0/s1
InChIKeyLCQTWSFBDZUUNV-WUCCLRPBSA-N
XLogP1.69
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 74954225
(2S,4S)-4-fluoro-1-[2-[2-(furan-2-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44560141
(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560283
4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088849
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
3-[[2-[(2S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(6-methoxy-3-pyridinyl)-3-methylbutanamide
CID 146825260
(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72721620
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
[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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 58774308) is (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC1CCC(C)N1CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is LCQTWSFBDZUUNV-WUCCLRPBSA-N. The full InChI is InChI=1S/C17H29FN4O/c1-12-5-6-13(2)22(12)11-17(3,4)20-9-16(23)21-10-14(18)7-15(21)8-19/h12-15,20H,5-7,9-11H2,1-4H3/t12?,13?,14-,15-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 324.44 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 58774308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).