[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium

C19H23FN3O2+ — CID 91895727

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H22FN3O2/c1-12(18(21)19(25)23-9-8-16(20)11-23)13-2-4-14(5-3-13)15-6-7-17(24)22-10-15/h2-7,10,12,16,18H,8-9,11,21H2,1H3,(H,22,24)/p+1/t12-,16-,18-/m0/s1
InChIKeyIJEMGTWZSQLNEU-IWEFOYFVSA-O
MW344.41 g/mol
LogP1.33
Rot. Bonds4

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium (PubChem CID 91895727) has the molecular formula C19H23FN3O2+ and a molecular weight of 344.41 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium
PubChem CID91895727
Molecular FormulaC19H23FN3O2+
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H22FN3O2/c1-12(18(21)19(25)23-9-8-16(20)11-23)13-2-4-14(5-3-13)15-6-7-17(24)22-10-15/h2-7,10,12,16,18H,8-9,11,21H2,1H3,(H,22,24)/p+1/t12-,16-,18-/m0/s1
InChIKeyIJEMGTWZSQLNEU-IWEFOYFVSA-O
XLogP1.33
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium (CID 91895727) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium is C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium?
The InChIKey is IJEMGTWZSQLNEU-IWEFOYFVSA-O. The full InChI is InChI=1S/C19H22FN3O2/c1-12(18(21)19(25)23-9-8-16(20)11-23)13-2-4-14(5-3-13)15-6-7-17(24)22-10-15/h2-7,10,12,16,18H,8-9,11,21H2,1H3,(H,22,24)/p+1/t12-,16-,18-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium has a molecular weight of 344.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).