[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate

C24H28F4N4O5 — CID 23645395

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H27FN4O3.C2HF3O2/c1-25(2)21(29)19(20(24)22(30)27-11-10-17(23)13-27)15-6-4-14(5-7-15)16-8-9-18(28)26(3)12-16;3-2(4,5)1(6)7/h4-9,12,17,19-20H,10-11,13,24H2,1-3H3;(H,6,7)/t17-,19-,20-;/m0./s1
InChIKeyMDITZAGGLWOQIT-QEXYDYNRSA-N
MW528.50 g/mol
LogP-0.30
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 23645395) has the molecular formula C24H28F4N4O5 and a molecular weight of 528.50 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID23645395
Molecular FormulaC24H28F4N4O5
Molecular Weight528.50 g/mol
Exact Mass528.20
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H27FN4O3.C2HF3O2/c1-25(2)21(29)19(20(24)22(30)27-11-10-17(23)13-27)15-6-4-14(5-7-15)16-8-9-18(28)26(3)12-16;3-2(4,5)1(6)7/h4-9,12,17,19-20H,10-11,13,24H2,1-3H3;(H,6,7)/t17-,19-,20-;/m0./s1
InChIKeyMDITZAGGLWOQIT-QEXYDYNRSA-N
XLogP-0.30
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate (CID 23645395) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate is CN(C)C(=O)[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is MDITZAGGLWOQIT-QEXYDYNRSA-N. The full InChI is InChI=1S/C22H27FN4O3.C2HF3O2/c1-25(2)21(29)19(20(24)22(30)27-11-10-17(23)13-27)15-6-4-14(5-7-15)16-8-9-18(28)26(3)12-16;3-2(4,5)1(6)7/h4-9,12,17,19-20H,10-11,13,24H2,1-3H3;(H,6,7)/t17-,19-,20-;/m0./s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 528.50 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 23645395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).