[(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C25H26F2N3O2+ — CID 91895733

IUPAC[(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C25H25F2N3O2/c1-16(24(28)25(32)29-13-12-21(27)15-29)17-2-4-18(5-3-17)19-6-11-23(31)30(14-19)22-9-7-20(26)8-10-22/h2-11,14,16,21,24H,12-13,15,28H2,1H3/p+1/t16-,21-,24-/m0/s1
InChIKeyJECBSVXIKMOJPA-SWDVRCMSSA-O
MW438.50 g/mol
LogP2.93
Rot. Bonds5

About [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895733) has the molecular formula C25H26F2N3O2+ and a molecular weight of 438.50 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895733
Molecular FormulaC25H26F2N3O2+
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name[(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C25H25F2N3O2/c1-16(24(28)25(32)29-13-12-21(27)15-29)17-2-4-18(5-3-17)19-6-11-23(31)30(14-19)22-9-7-20(26)8-10-22/h2-11,14,16,21,24H,12-13,15,28H2,1H3/p+1/t16-,21-,24-/m0/s1
InChIKeyJECBSVXIKMOJPA-SWDVRCMSSA-O
XLogP2.93
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895733) is [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is JECBSVXIKMOJPA-SWDVRCMSSA-O. The full InChI is InChI=1S/C25H25F2N3O2/c1-16(24(28)25(32)29-13-12-21(27)15-29)17-2-4-18(5-3-17)19-6-11-23(31)30(14-19)22-9-7-20(26)8-10-22/h2-11,14,16,21,24H,12-13,15,28H2,1H3/p+1/t16-,21-,24-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 438.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).