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

C23H28FN6O2+ — CID 91895719

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N4CC[C@H](F)C4)cc3)cn2n1
InChIInChI=1S/C23H27FN6O2/c1-14-26-19-9-8-17(12-30(19)27-14)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-18(24)13-29/h4-9,12,18,20-21H,10-11,13,25H2,1-3H3/p+1/t18-,20-,21-/m0/s1
InChIKeyRQEAREZVNCJRJQ-JBACZVJFSA-O
MW439.52 g/mol
LogP1.06
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-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-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895719) 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-(2-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-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895719
Molecular FormulaC23H28FN6O2+
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N4CC[C@H](F)C4)cc3)cn2n1
InChIInChI=1S/C23H27FN6O2/c1-14-26-19-9-8-17(12-30(19)27-14)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-18(24)13-29/h4-9,12,18,20-21H,10-11,13,25H2,1-3H3/p+1/t18-,20-,21-/m0/s1
InChIKeyRQEAREZVNCJRJQ-JBACZVJFSA-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-(2-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-(2-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-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium (CID 91895719) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-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-(2-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-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium is Cc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N4CC[C@H](F)C4)cc3)cn2n1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is RQEAREZVNCJRJQ-JBACZVJFSA-O. The full InChI is InChI=1S/C23H27FN6O2/c1-14-26-19-9-8-17(12-30(19)27-14)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-18(24)13-29/h4-9,12,18,20-21H,10-11,13,25H2,1-3H3/p+1/t18-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-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-(2-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-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).