4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H24F3N3O2 — CID 146260313

IUPAC4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(N)CC(C)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O2/c1-12(8-13(2)25)11-29-18-5-4-14(9-16(18)21(22,23)24)15-6-7-26-17-10-27(3)20(28)19(15)17/h4-7,9,12-13H,8,10-11,25H2,1-3H3
InChIKeyJYCZDLXSEOUSRZ-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.11
Rot. Bonds6

About 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 146260313) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID146260313
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(N)CC(C)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O2/c1-12(8-13(2)25)11-29-18-5-4-14(9-16(18)21(22,23)24)15-6-7-26-17-10-27(3)20(28)19(15)17/h4-7,9,12-13H,8,10-11,25H2,1-3H3
InChIKeyJYCZDLXSEOUSRZ-UHFFFAOYSA-N
XLogP4.11
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 146260313) is 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CC(N)CC(C)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JYCZDLXSEOUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-12(8-13(2)25)11-29-18-5-4-14(9-16(18)21(22,23)24)15-6-7-26-17-10-27(3)20(28)19(15)17/h4-7,9,12-13H,8,10-11,25H2,1-3H3.
What are the key properties of 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 407.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 146260313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).