6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 71149371

IUPAC6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CCN2Cc3nccc(N4CCOCC4)c3C2=O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-2-15-3-4-16(22-13-15)6-8-24-14-17-19(20(24)25)18(5-7-21-17)23-9-11-26-12-10-23;3-2(4,5)1(6)7/h3-5,7,13H,2,6,8-12,14H2,1H3;(H,6,7)
InChIKeyZXEKMXFCVJHDSA-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.71
Rot. Bonds5

About 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 71149371) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID71149371
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CCN2Cc3nccc(N4CCOCC4)c3C2=O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-2-15-3-4-16(22-13-15)6-8-24-14-17-19(20(24)25)18(5-7-21-17)23-9-11-26-12-10-23;3-2(4,5)1(6)7/h3-5,7,13H,2,6,8-12,14H2,1H3;(H,6,7)
InChIKeyZXEKMXFCVJHDSA-UHFFFAOYSA-N
XLogP2.71
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 71149371) is 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is CCc1ccc(CCN2Cc3nccc(N4CCOCC4)c3C2=O)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZXEKMXFCVJHDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c1-2-15-3-4-16(22-13-15)6-8-24-14-17-19(20(24)25)18(5-7-21-17)23-9-11-26-12-10-23;3-2(4,5)1(6)7/h3-5,7,13H,2,6,8-12,14H2,1H3;(H,6,7).
What are the key properties of 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-ethyl-2-pyridinyl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).