(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride

C14H24ClFN4O3S — CID 10177981

IUPAC(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCC(C)S(=O)(=O)N1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.Cl
InChIInChI=1S/C14H23FN4O3S.ClH/c1-10(2)23(21,22)18-4-3-12(9-18)17-7-14(20)19-8-11(15)5-13(19)6-16;/h10-13,17H,3-5,7-9H2,1-2H3;1H/t11-,12+,13-;/m0./s1
InChIKeySDTKATSTZAYRHB-LQQCYJDJSA-N
MW382.89 g/mol
LogP0.27
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride

(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 10177981) has the molecular formula C14H24ClFN4O3S and a molecular weight of 382.89 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID10177981
Molecular FormulaC14H24ClFN4O3S
Molecular Weight382.89 g/mol
Exact Mass382.12
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCC(C)S(=O)(=O)N1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.Cl
InChIInChI=1S/C14H23FN4O3S.ClH/c1-10(2)23(21,22)18-4-3-12(9-18)17-7-14(20)19-8-11(15)5-13(19)6-16;/h10-13,17H,3-5,7-9H2,1-2H3;1H/t11-,12+,13-;/m0./s1
InChIKeySDTKATSTZAYRHB-LQQCYJDJSA-N
XLogP0.27
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10203992
(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
4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
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N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide
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(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
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4-fluoro-1-[2-[(4-phenylcyclohexyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 21090367
1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 21090336
(2S,4S)-1-[2-[[(3aR,6aS)-5-(aminomethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 126576787
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
CID 11952719
[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate
CID 118035315

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 10177981) is (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride is CC(C)S(=O)(=O)N1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.Cl.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is SDTKATSTZAYRHB-LQQCYJDJSA-N. The full InChI is InChI=1S/C14H23FN4O3S.ClH/c1-10(2)23(21,22)18-4-3-12(9-18)17-7-14(20)19-8-11(15)5-13(19)6-16;/h10-13,17H,3-5,7-9H2,1-2H3;1H/t11-,12+,13-;/m0./s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 10177981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).