(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile

C16H21FN4O3S — CID 10222923

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C16H21FN4O3S/c1-16(2,25(23,24)10-11-3-5-20-6-4-11)14(19)15(22)21-9-12(17)7-13(21)8-18/h3-6,12-14H,7,9-10,19H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyJGPPIIULPCIITQ-MELADBBJSA-N
MW368.43 g/mol
LogP0.56
Rot. Bonds5

About (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10222923) has the molecular formula C16H21FN4O3S and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10222923
Molecular FormulaC16H21FN4O3S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C16H21FN4O3S/c1-16(2,25(23,24)10-11-3-5-20-6-4-11)14(19)15(22)21-9-12(17)7-13(21)8-18/h3-6,12-14H,7,9-10,19H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyJGPPIIULPCIITQ-MELADBBJSA-N
XLogP0.56
TPSA117.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10222923) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccncc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is JGPPIIULPCIITQ-MELADBBJSA-N. The full InChI is InChI=1S/C16H21FN4O3S/c1-16(2,25(23,24)10-11-3-5-20-6-4-11)14(19)15(22)21-9-12(17)7-13(21)8-18/h3-6,12-14H,7,9-10,19H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 368.43 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10222923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).