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

C23H29FN3O4+ — CID 91895731

IUPAC[(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCCOC(=O)Cn1cc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc1=O
InChIInChI=1S/C23H28FN3O4/c1-3-31-21(29)14-27-12-18(8-9-20(27)28)17-6-4-16(5-7-17)15(2)22(25)23(30)26-11-10-19(24)13-26/h4-9,12,15,19,22H,3,10-11,13-14,25H2,1-2H3/p+1/t15-,19-,22-/m0/s1
InChIKeyUUCBSLGSUBVGCV-OHEPNIRZSA-O
MW430.50 g/mol
LogP1.36
Rot. Bonds7

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

[(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895731) has the molecular formula C23H29FN3O4+ and a molecular weight of 430.50 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895731
Molecular FormulaC23H29FN3O4+
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name[(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCCOC(=O)Cn1cc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc1=O
InChIInChI=1S/C23H28FN3O4/c1-3-31-21(29)14-27-12-18(8-9-20(27)28)17-6-4-16(5-7-17)15(2)22(25)23(30)26-11-10-19(24)13-26/h4-9,12,15,19,22H,3,10-11,13-14,25H2,1-2H3/p+1/t15-,19-,22-/m0/s1
InChIKeyUUCBSLGSUBVGCV-OHEPNIRZSA-O
XLogP1.36
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895731) is [(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is CCOC(=O)Cn1cc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.
What is the InChIKey of [(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is UUCBSLGSUBVGCV-OHEPNIRZSA-O. The full InChI is InChI=1S/C23H28FN3O4/c1-3-31-21(29)14-27-12-18(8-9-20(27)28)17-6-4-16(5-7-17)15(2)22(25)23(30)26-11-10-19(24)13-26/h4-9,12,15,19,22H,3,10-11,13-14,25H2,1-2H3/p+1/t15-,19-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 430.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[1-(2-ethoxy-2-oxoethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).