[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium

C21H24FN6O2+ — CID 91895722

IUPAC[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H]([NH3+])C(=O)N1CC(F)C1
InChIInChI=1S/C21H23FN6O2/c1-26(2)20(29)18(19(23)21(30)27-10-16(22)11-27)14-5-3-13(4-6-14)15-7-8-17-24-12-25-28(17)9-15/h3-9,12,16,18-19H,10-11,23H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeyXRPGGQPAPGZUPK-OALUTQOASA-O
MW411.46 g/mol
LogP0.36
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium (PubChem CID 91895722) has the molecular formula C21H24FN6O2+ and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium
PubChem CID91895722
Molecular FormulaC21H24FN6O2+
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H]([NH3+])C(=O)N1CC(F)C1
InChIInChI=1S/C21H23FN6O2/c1-26(2)20(29)18(19(23)21(30)27-10-16(22)11-27)14-5-3-13(4-6-14)15-7-8-17-24-12-25-28(17)9-15/h3-9,12,16,18-19H,10-11,23H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeyXRPGGQPAPGZUPK-OALUTQOASA-O
XLogP0.36
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium (CID 91895722) is [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H]([NH3+])C(=O)N1CC(F)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium?
The InChIKey is XRPGGQPAPGZUPK-OALUTQOASA-O. The full InChI is InChI=1S/C21H23FN6O2/c1-26(2)20(29)18(19(23)21(30)27-10-16(22)11-27)14-5-3-13(4-6-14)15-7-8-17-24-12-25-28(17)9-15/h3-9,12,16,18-19H,10-11,23H2,1-2H3/p+1/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium has a molecular weight of 411.46 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).