(2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile

C25H42FN3O2 — CID 138700773

IUPAC(2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C(=O)[C@@H]1C[C@@H](F)[C@H](CCC(C)C(=O)[C@@H]2C[C@@H](C#N)[C@H](C)N2C(C)C)N1C(C)C
InChIInChI=1S/C25H42FN3O2/c1-14(2)24(30)23-12-20(26)21(29(23)16(5)6)10-9-17(7)25(31)22-11-19(13-27)18(8)28(22)15(3)4/h14-23H,9-12H2,1-8H3/t17?,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyOIELSHDRQUZOBV-ZCUPINAZSA-N
MW435.63 g/mol
LogP4.40
Rot. Bonds9

About (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile

(2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 138700773) has the molecular formula C25H42FN3O2 and a molecular weight of 435.63 g/mol. Its IUPAC name is (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID138700773
Molecular FormulaC25H42FN3O2
Molecular Weight435.63 g/mol
Exact Mass435.33
IUPAC Name(2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C(=O)[C@@H]1C[C@@H](F)[C@H](CCC(C)C(=O)[C@@H]2C[C@@H](C#N)[C@H](C)N2C(C)C)N1C(C)C
InChIInChI=1S/C25H42FN3O2/c1-14(2)24(30)23-12-20(26)21(29(23)16(5)6)10-9-17(7)25(31)22-11-19(13-27)18(8)28(22)15(3)4/h14-23H,9-12H2,1-8H3/t17?,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyOIELSHDRQUZOBV-ZCUPINAZSA-N
XLogP4.40
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile (CID 138700773) is (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile is CC(C)C(=O)[C@@H]1C[C@@H](F)[C@H](CCC(C)C(=O)[C@@H]2C[C@@H](C#N)[C@H](C)N2C(C)C)N1C(C)C.
What is the InChIKey of (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is OIELSHDRQUZOBV-ZCUPINAZSA-N. The full InChI is InChI=1S/C25H42FN3O2/c1-14(2)24(30)23-12-20(26)21(29(23)16(5)6)10-9-17(7)25(31)22-11-19(13-27)18(8)28(22)15(3)4/h14-23H,9-12H2,1-8H3/t17?,18-,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile?
(2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 435.63 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 138700773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).