1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C24H25F4N3O4 — CID 146290607

IUPAC1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cnc3ccn(CC(=O)N4CCOC(C)(C)C4)c3c2)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24FN3O2.C2HF3O2/c1-15-10-16(4-5-18(15)23)17-11-20-19(24-12-17)6-7-25(20)13-21(27)26-8-9-28-22(2,3)14-26;3-2(4,5)1(6)7/h4-7,10-12H,8-9,13-14H2,1-3H3;(H,6,7)
InChIKeyDCPBVEYVXTZNEJ-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.42
Rot. Bonds3

About 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 146290607) has the molecular formula C24H25F4N3O4 and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID146290607
Molecular FormulaC24H25F4N3O4
Molecular Weight495.47 g/mol
Exact Mass495.18
IUPAC Name1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cnc3ccn(CC(=O)N4CCOC(C)(C)C4)c3c2)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24FN3O2.C2HF3O2/c1-15-10-16(4-5-18(15)23)17-11-20-19(24-12-17)6-7-25(20)13-21(27)26-8-9-28-22(2,3)14-26;3-2(4,5)1(6)7/h4-7,10-12H,8-9,13-14H2,1-3H3;(H,6,7)
InChIKeyDCPBVEYVXTZNEJ-UHFFFAOYSA-N
XLogP4.42
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 146290607) is 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1cc(-c2cnc3ccn(CC(=O)N4CCOC(C)(C)C4)c3c2)ccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DCPBVEYVXTZNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2.C2HF3O2/c1-15-10-16(4-5-18(15)23)17-11-20-19(24-12-17)6-7-25(20)13-21(27)26-8-9-28-22(2,3)14-26;3-2(4,5)1(6)7/h4-7,10-12H,8-9,13-14H2,1-3H3;(H,6,7).
What are the key properties of 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 495.47 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylmorpholin-4-yl)-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146290607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).