2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid

C24H23F3N8O6 — CID 69296501

IUPAC2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccc4c(c3)OCO4)ncc(C(=O)NC3CCNC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N8O4.C2HF3O2/c1-2-30-19-13(22(31)26-12-5-6-24-8-12)9-25-16(11-3-4-14-15(7-11)33-10-32-14)17(19)27-21(30)18-20(23)29-34-28-18;3-2(4,5)1(6)7/h3-4,7,9,12,24H,2,5-6,8,10H2,1H3,(H2,23,29)(H,26,31);(H,6,7)
InChIKeyQITIIFNXQGZVPY-UHFFFAOYSA-N
MW576.49 g/mol
LogP2.20
Rot. Bonds5

About 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid

2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69296501) has the molecular formula C24H23F3N8O6 and a molecular weight of 576.49 g/mol. Its IUPAC name is 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69296501
Molecular FormulaC24H23F3N8O6
Molecular Weight576.49 g/mol
Exact Mass576.17
IUPAC Name2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccc4c(c3)OCO4)ncc(C(=O)NC3CCNC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N8O4.C2HF3O2/c1-2-30-19-13(22(31)26-12-5-6-24-8-12)9-25-16(11-3-4-14-15(7-11)33-10-32-14)17(19)27-21(30)18-20(23)29-34-28-18;3-2(4,5)1(6)7/h3-4,7,9,12,24H,2,5-6,8,10H2,1H3,(H2,23,29)(H,26,31);(H,6,7)
InChIKeyQITIIFNXQGZVPY-UHFFFAOYSA-N
XLogP2.20
TPSA192.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 69296501) is 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3ccc4c(c3)OCO4)ncc(C(=O)NC3CCNC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QITIIFNXQGZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O4.C2HF3O2/c1-2-30-19-13(22(31)26-12-5-6-24-8-12)9-25-16(11-3-4-14-15(7-11)33-10-32-14)17(19)27-21(30)18-20(23)29-34-28-18;3-2(4,5)1(6)7/h3-4,7,9,12,24H,2,5-6,8,10H2,1H3,(H2,23,29)(H,26,31);(H,6,7).
What are the key properties of 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1,3-benzodioxol-5-yl)-1-ethyl-N-pyrrolidin-3-ylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69296501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).