[(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium

C23H26FN4O2+ — CID 91895778

IUPAC[(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H25FN4O2/c1-27(2)22(29)20(21(26)23(30)28-13-3-4-19(28)14-25)17-7-5-15(6-8-17)16-9-11-18(24)12-10-16/h5-12,19-21H,3-4,13,26H2,1-2H3/p+1/t19-,20-,21-/m0/s1
InChIKeyYRDWJRYCBUZIHL-ACRUOGEOSA-O
MW409.49 g/mol
LogP1.79
Rot. Bonds5

About [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895778) has the molecular formula C23H26FN4O2+ and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895778
Molecular FormulaC23H26FN4O2+
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H25FN4O2/c1-27(2)22(29)20(21(26)23(30)28-13-3-4-19(28)14-25)17-7-5-15(6-8-17)16-9-11-18(24)12-10-16/h5-12,19-21H,3-4,13,26H2,1-2H3/p+1/t19-,20-,21-/m0/s1
InChIKeyYRDWJRYCBUZIHL-ACRUOGEOSA-O
XLogP1.79
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (CID 91895778) is [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is YRDWJRYCBUZIHL-ACRUOGEOSA-O. The full InChI is InChI=1S/C23H25FN4O2/c1-27(2)22(29)20(21(26)23(30)28-13-3-4-19(28)14-25)17-7-5-15(6-8-17)16-9-11-18(24)12-10-16/h5-12,19-21H,3-4,13,26H2,1-2H3/p+1/t19-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 409.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).