4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H26FN3O2 — CID 135284768

IUPAC4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)CC(C)(N)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1F
InChIInChI=1S/C21H26FN3O2/c1-13(2)10-21(3,23)12-27-18-6-5-14(9-16(18)22)15-7-8-24-17-11-25(4)20(26)19(15)17/h5-9,13H,10-12,23H2,1-4H3
InChIKeyNLRFTFMASHSWIC-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.62
Rot. Bonds6

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

4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 135284768) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID135284768
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)CC(C)(N)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1F
InChIInChI=1S/C21H26FN3O2/c1-13(2)10-21(3,23)12-27-18-6-5-14(9-16(18)22)15-7-8-24-17-11-25(4)20(26)19(15)17/h5-9,13H,10-12,23H2,1-4H3
InChIKeyNLRFTFMASHSWIC-UHFFFAOYSA-N
XLogP3.62
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 135284831
4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 146260313
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl] carbamate
CID 175072590
1-(4-bromo-2-fluorophenoxy)-2,4-dimethylpentan-2-amine
CID 123551624
(2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine
CID 152526208
[1-(2-fluoro-4-pyrido[2,3-b]pyrazin-8-ylphenoxy)-2,4-dimethylpentan-2-yl] carbamate
CID 175149750
N-[7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]acetamide
CID 137459399
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
CID 175073241
[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150828
2,4-dimethyl-1-(2-methyl-4-pyridin-4-ylphenoxy)pentan-2-amine
CID 151535069
1-[2-chloro-4-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 137459412
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 135284768) is 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)CC(C)(N)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1F.
What is the InChIKey of 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is NLRFTFMASHSWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-13(2)10-21(3,23)12-27-18-6-5-14(9-16(18)22)15-7-8-24-17-11-25(4)20(26)19(15)17/h5-9,13H,10-12,23H2,1-4H3.
What are the key properties of 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 371.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 135284768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).