4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid

C24H22F3N9O4 — CID 69296485

IUPAC4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccc(C#N)cc3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N9O2.C2HF3O2/c1-2-31-19-15(22(32)30-8-7-14(24)11-30)10-26-16(13-5-3-12(9-23)4-6-13)17(19)27-21(31)18-20(25)29-33-28-18;3-2(4,5)1(6)7/h3-6,10,14H,2,7-8,11,24H2,1H3,(H2,25,29);(H,6,7)
InChIKeyYXZDPFXHIRZRNW-UHFFFAOYSA-N
MW557.49 g/mol
LogP2.43
Rot. Bonds4

About 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 69296485) has the molecular formula C24H22F3N9O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID69296485
Molecular FormulaC24H22F3N9O4
Molecular Weight557.49 g/mol
Exact Mass557.17
IUPAC Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccc(C#N)cc3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N9O2.C2HF3O2/c1-2-31-19-15(22(32)30-8-7-14(24)11-30)10-26-16(13-5-3-12(9-23)4-6-13)17(19)27-21(31)18-20(25)29-33-28-18;3-2(4,5)1(6)7/h3-6,10,14H,2,7-8,11,24H2,1H3,(H2,25,29);(H,6,7)
InChIKeyYXZDPFXHIRZRNW-UHFFFAOYSA-N
XLogP2.43
TPSA203.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 69296485) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3ccc(C#N)cc3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is YXZDPFXHIRZRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O2.C2HF3O2/c1-2-31-19-15(22(32)30-8-7-14(24)11-30)10-26-16(13-5-3-12(9-23)4-6-13)17(19)27-21(31)18-20(25)29-33-28-18;3-2(4,5)1(6)7/h3-6,10,14H,2,7-8,11,24H2,1H3,(H2,25,29);(H,6,7).
What are the key properties of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 557.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69296485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).