[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C23H23F3N8O5 — CID 69296545

IUPAC[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(O)c3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N8O3.C2HF3O2/c1-2-29-18-14(21(31)28-7-6-12(22)10-28)9-24-15(11-4-3-5-13(30)8-11)16(18)25-20(29)17-19(23)27-32-26-17;3-2(4,5)1(6)7/h3-5,8-9,12,30H,2,6-7,10,22H2,1H3,(H2,23,27);(H,6,7)
InChIKeyPRUZVMMJYMXWTH-UHFFFAOYSA-N
MW548.48 g/mol
LogP2.26
Rot. Bonds4

About [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 69296545) has the molecular formula C23H23F3N8O5 and a molecular weight of 548.48 g/mol. Its IUPAC name is [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID69296545
Molecular FormulaC23H23F3N8O5
Molecular Weight548.48 g/mol
Exact Mass548.17
IUPAC Name[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(O)c3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N8O3.C2HF3O2/c1-2-29-18-14(21(31)28-7-6-12(22)10-28)9-24-15(11-4-3-5-13(30)8-11)16(18)25-20(29)17-19(23)27-32-26-17;3-2(4,5)1(6)7/h3-5,8-9,12,30H,2,6-7,10,22H2,1H3,(H2,23,27);(H,6,7)
InChIKeyPRUZVMMJYMXWTH-UHFFFAOYSA-N
XLogP2.26
TPSA199.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 69296545) is [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(O)c3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is PRUZVMMJYMXWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3.C2HF3O2/c1-2-29-18-14(21(31)28-7-6-12(22)10-28)9-24-15(11-4-3-5-13(30)8-11)16(18)25-20(29)17-19(23)27-32-26-17;3-2(4,5)1(6)7/h3-5,8-9,12,30H,2,6-7,10,22H2,1H3,(H2,23,27);(H,6,7).
What are the key properties of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 548.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69296545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).