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

C23H26FN4O2+ — CID 91895843

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3c[nH]c(=O)[nH]3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H25FN4O2/c1-14(21(25)22(29)28-10-9-19(24)13-28)15-5-7-16(8-6-15)17-3-2-4-18(11-17)20-12-26-23(30)27-20/h2-8,11-12,14,19,21H,9-10,13,25H2,1H3,(H2,26,27,30)/p+1/t14-,19-,21-/m0/s1
InChIKeyLNQWGYANQRWXNE-JBYOLUDKSA-O
MW409.49 g/mol
LogP2.32
Rot. Bonds5

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium (PubChem CID 91895843) has the molecular formula C23H26FN4O2+ and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium
PubChem CID91895843
Molecular FormulaC23H26FN4O2+
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3c[nH]c(=O)[nH]3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H25FN4O2/c1-14(21(25)22(29)28-10-9-19(24)13-28)15-5-7-16(8-6-15)17-3-2-4-18(11-17)20-12-26-23(30)27-20/h2-8,11-12,14,19,21H,9-10,13,25H2,1H3,(H2,26,27,30)/p+1/t14-,19-,21-/m0/s1
InChIKeyLNQWGYANQRWXNE-JBYOLUDKSA-O
XLogP2.32
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium (CID 91895843) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(-c3c[nH]c(=O)[nH]3)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-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium?
The InChIKey is LNQWGYANQRWXNE-JBYOLUDKSA-O. The full InChI is InChI=1S/C23H25FN4O2/c1-14(21(25)22(29)28-10-9-19(24)13-28)15-5-7-16(8-6-15)17-3-2-4-18(11-17)20-12-26-23(30)27-20/h2-8,11-12,14,19,21H,9-10,13,25H2,1H3,(H2,26,27,30)/p+1/t14-,19-,21-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium has a molecular weight of 409.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 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-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).