[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

C27H24F3N8O4+ — CID 87771642

IUPAC[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCC[N+]1(OC(=O)C(F)(F)F)C(c2nonc2N)=Nc2c(-c3cccc4ccccc34)ncc(C(=O)NN3CCCC3)c21
InChIInChI=1S/C27H23F3N8O4/c1-2-38(41-26(40)27(28,29)30)22-18(25(39)34-37-12-5-6-13-37)14-32-19(17-11-7-9-15-8-3-4-10-16(15)17)20(22)33-24(38)21-23(31)36-42-35-21/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H2-,31,34,36,39)/p+1
InChIKeyLAGKVXHQILVGNP-UHFFFAOYSA-O
MW581.54 g/mol
LogP4.05
Rot. Bonds6

About [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87771642) has the molecular formula C27H24F3N8O4+ and a molecular weight of 581.54 g/mol. Its IUPAC name is [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87771642
Molecular FormulaC27H24F3N8O4+
Molecular Weight581.54 g/mol
Exact Mass581.19
IUPAC Name[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCC[N+]1(OC(=O)C(F)(F)F)C(c2nonc2N)=Nc2c(-c3cccc4ccccc34)ncc(C(=O)NN3CCCC3)c21
InChIInChI=1S/C27H23F3N8O4/c1-2-38(41-26(40)27(28,29)30)22-18(25(39)34-37-12-5-6-13-37)14-32-19(17-11-7-9-15-8-3-4-10-16(15)17)20(22)33-24(38)21-23(31)36-42-35-21/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H2-,31,34,36,39)/p+1
InChIKeyLAGKVXHQILVGNP-UHFFFAOYSA-O
XLogP4.05
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87771642) is [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is CC[N+]1(OC(=O)C(F)(F)F)C(c2nonc2N)=Nc2c(-c3cccc4ccccc34)ncc(C(=O)NN3CCCC3)c21.
What is the InChIKey of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is LAGKVXHQILVGNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23F3N8O4/c1-2-38(41-26(40)27(28,29)30)22-18(25(39)34-37-12-5-6-13-37)14-32-19(17-11-7-9-15-8-3-4-10-16(15)17)20(22)33-24(38)21-23(31)36-42-35-21/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H2-,31,34,36,39)/p+1.
What are the key properties of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 581.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-naphthalen-1-yl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87771642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).