4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid

C23H28F3N7O5 — CID 56603995

IUPAC4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7O3.C2HF3O2/c1-4-28-18-15(30-12-13-6-9-23-10-7-13)11-24-14(5-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17;3-2(4,5)1(6)7/h11,13,23,29H,4,6-7,9-10,12H2,1-3H3,(H2,22,27);(H,6,7)
InChIKeyJZMFBTBVTPAGEQ-UHFFFAOYSA-N
MW539.52 g/mol
LogP2.22
Rot. Bonds5

About 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 56603995) has the molecular formula C23H28F3N7O5 and a molecular weight of 539.52 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid
PubChem CID56603995
Molecular FormulaC23H28F3N7O5
Molecular Weight539.52 g/mol
Exact Mass539.21
IUPAC Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7O3.C2HF3O2/c1-4-28-18-15(30-12-13-6-9-23-10-7-13)11-24-14(5-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17;3-2(4,5)1(6)7/h11,13,23,29H,4,6-7,9-10,12H2,1-3H3,(H2,22,27);(H,6,7)
InChIKeyJZMFBTBVTPAGEQ-UHFFFAOYSA-N
XLogP2.22
TPSA174.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid (CID 56603995) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is JZMFBTBVTPAGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3.C2HF3O2/c1-4-28-18-15(30-12-13-6-9-23-10-7-13)11-24-14(5-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17;3-2(4,5)1(6)7/h11,13,23,29H,4,6-7,9-10,12H2,1-3H3,(H2,22,27);(H,6,7).
What are the key properties of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid?
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 539.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 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)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56603995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).