[(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C20H23ClF2N3O2+ — CID 91895743

IUPAC[(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cn(C)c(=O)c(Cl)c2F)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H22ClF2N3O2/c1-11(18(24)20(28)26-8-7-14(22)9-26)12-3-5-13(6-4-12)15-10-25(2)19(27)16(21)17(15)23/h3-6,10-11,14,18H,7-9,24H2,1-2H3/p+1/t11-,14-,18-/m0/s1
InChIKeyHVQFKWDYNDVJHE-MIUNTBIASA-O
MW410.87 g/mol
LogP2.13
Rot. Bonds4

About [(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895743) has the molecular formula C20H23ClF2N3O2+ and a molecular weight of 410.87 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895743
Molecular FormulaC20H23ClF2N3O2+
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name[(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cn(C)c(=O)c(Cl)c2F)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H22ClF2N3O2/c1-11(18(24)20(28)26-8-7-14(22)9-26)12-3-5-13(6-4-12)15-10-25(2)19(27)16(21)17(15)23/h3-6,10-11,14,18H,7-9,24H2,1-2H3/p+1/t11-,14-,18-/m0/s1
InChIKeyHVQFKWDYNDVJHE-MIUNTBIASA-O
XLogP2.13
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.13
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-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895743) is [(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-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-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cn(C)c(=O)c(Cl)c2F)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is HVQFKWDYNDVJHE-MIUNTBIASA-O. The full InChI is InChI=1S/C20H22ClF2N3O2/c1-11(18(24)20(28)26-8-7-14(22)9-26)12-3-5-13(6-4-12)15-10-25(2)19(27)16(21)17(15)23/h3-6,10-11,14,18H,7-9,24H2,1-2H3/p+1/t11-,14-,18-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 410.87 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(5-chloro-4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).