(2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C15H22F4N4O5S — CID 10203992

IUPAC(2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)S(=O)(=O)N1CC(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21FN4O3S.C2HF3O2/c1-9(2)22(20,21)17-7-11(8-17)16-5-13(19)18-6-10(14)3-12(18)4-15;3-2(4,5)1(6)7/h9-12,16H,3,5-8H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeyVHUBGESORNJERA-JGAZGGJJSA-N
MW446.42 g/mol
LogP0.09
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 10203992) has the molecular formula C15H22F4N4O5S and a molecular weight of 446.42 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID10203992
Molecular FormulaC15H22F4N4O5S
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name(2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)S(=O)(=O)N1CC(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21FN4O3S.C2HF3O2/c1-9(2)22(20,21)17-7-11(8-17)16-5-13(19)18-6-10(14)3-12(18)4-15;3-2(4,5)1(6)7/h9-12,16H,3,5-8H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeyVHUBGESORNJERA-JGAZGGJJSA-N
XLogP0.09
TPSA130.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 10203992) is (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)S(=O)(=O)N1CC(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VHUBGESORNJERA-JGAZGGJJSA-N. The full InChI is InChI=1S/C13H21FN4O3S.C2HF3O2/c1-9(2)22(20,21)17-7-11(8-17)16-5-13(19)18-6-10(14)3-12(18)4-15;3-2(4,5)1(6)7/h9-12,16H,3,5-8H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 446.42 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10203992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).