[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium

C22H25FN5O2+ — CID 135559051

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H24FN5O2/c1-13(19(24)21(29)28-10-9-18(23)12-28)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(30)27-26-20/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H2,25,26,27,30)/p+1/t13-,18-,19-/m0/s1
InChIKeyGVJGHGLMXNSVJN-AGRHKRQWSA-O
MW410.47 g/mol
LogP1.72
Rot. Bonds5

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium (PubChem CID 135559051) has the molecular formula C22H25FN5O2+ and a molecular weight of 410.47 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium
PubChem CID135559051
Molecular FormulaC22H25FN5O2+
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H24FN5O2/c1-13(19(24)21(29)28-10-9-18(23)12-28)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(30)27-26-20/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H2,25,26,27,30)/p+1/t13-,18-,19-/m0/s1
InChIKeyGVJGHGLMXNSVJN-AGRHKRQWSA-O
XLogP1.72
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium with MolForge

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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-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium (CID 135559051) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-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-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(-c3n[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-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium?
The InChIKey is GVJGHGLMXNSVJN-AGRHKRQWSA-O. The full InChI is InChI=1S/C22H24FN5O2/c1-13(19(24)21(29)28-10-9-18(23)12-28)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(30)27-26-20/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H2,25,26,27,30)/p+1/t13-,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium has a molecular weight of 410.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]phenyl]butan-2-yl]azanium is sourced from PubChem (CID 135559051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).