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

C22H25FN5O+ — CID 91895844

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3ncn[nH]3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H24FN5O/c1-14(20(24)22(29)28-10-9-19(23)12-28)15-5-7-16(8-6-15)17-3-2-4-18(11-17)21-25-13-26-27-21/h2-8,11,13-14,19-20H,9-10,12,24H2,1H3,(H,25,26,27)/p+1/t14-,19-,20-/m0/s1
InChIKeySYSFQGYFFKSFIC-GKCIPKSASA-O
MW394.47 g/mol
LogP2.42
Rot. Bonds5

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium (PubChem CID 91895844) has the molecular formula C22H25FN5O+ and a molecular weight of 394.47 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium
PubChem CID91895844
Molecular FormulaC22H25FN5O+
Molecular Weight394.47 g/mol
Exact Mass394.20
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3ncn[nH]3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H24FN5O/c1-14(20(24)22(29)28-10-9-19(23)12-28)15-5-7-16(8-6-15)17-3-2-4-18(11-17)21-25-13-26-27-21/h2-8,11,13-14,19-20H,9-10,12,24H2,1H3,(H,25,26,27)/p+1/t14-,19-,20-/m0/s1
InChIKeySYSFQGYFFKSFIC-GKCIPKSASA-O
XLogP2.42
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium (CID 91895844) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(-c3ncn[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-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium?
The InChIKey is SYSFQGYFFKSFIC-GKCIPKSASA-O. The full InChI is InChI=1S/C22H24FN5O/c1-14(20(24)22(29)28-10-9-19(23)12-28)15-5-7-16(8-6-15)17-3-2-4-18(11-17)21-25-13-26-27-21/h2-8,11,13-14,19-20H,9-10,12,24H2,1H3,(H,25,26,27)/p+1/t14-,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium has a molecular weight of 394.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 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-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).