[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium

C23H28FN6O2+ — CID 91895720

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn12
InChIInChI=1S/C23H27FN6O2/c1-14-18(8-9-19-26-13-27-30(14)19)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-17(24)12-29/h4-9,13,17,20-21H,10-12,25H2,1-3H3/p+1/t17-,20-,21-/m0/s1
InChIKeyUMLXKOANDOSNDX-YYWHXJBOSA-O
MW439.52 g/mol
LogP1.06
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895720) has the molecular formula C23H28FN6O2+ and a molecular weight of 439.52 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895720
Molecular FormulaC23H28FN6O2+
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn12
InChIInChI=1S/C23H27FN6O2/c1-14-18(8-9-19-26-13-27-30(14)19)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-17(24)12-29/h4-9,13,17,20-21H,10-12,25H2,1-3H3/p+1/t17-,20-,21-/m0/s1
InChIKeyUMLXKOANDOSNDX-YYWHXJBOSA-O
XLogP1.06
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium with MolForge

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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-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium (CID 91895720) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium is Cc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn12.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is UMLXKOANDOSNDX-YYWHXJBOSA-O. The full InChI is InChI=1S/C23H27FN6O2/c1-14-18(8-9-19-26-13-27-30(14)19)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-17(24)12-29/h4-9,13,17,20-21H,10-12,25H2,1-3H3/p+1/t17-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 439.52 g/mol, XLogP of 1.06, 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-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).