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

C22H26F3N3O2 — CID 135284831

IUPAC4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1C(F)(F)F
InChIInChI=1S/C22H26F3N3O2/c1-13(2)10-21(3,26)12-30-18-6-5-14(9-16(18)22(23,24)25)15-7-8-27-17-11-28(4)20(29)19(15)17/h5-9,13H,10-12,26H2,1-4H3/t21-/m0/s1
InChIKeyKGLLARFLEZASQB-NRFANRHFSA-N
MW421.46 g/mol
LogP4.50
Rot. Bonds6

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

4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 135284831) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID135284831
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1C(F)(F)F
InChIInChI=1S/C22H26F3N3O2/c1-13(2)10-21(3,26)12-30-18-6-5-14(9-16(18)22(23,24)25)15-7-8-27-17-11-28(4)20(29)19(15)17/h5-9,13H,10-12,26H2,1-4H3/t21-/m0/s1
InChIKeyKGLLARFLEZASQB-NRFANRHFSA-N
XLogP4.50
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 135284768
4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 146260313
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459404
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
CID 137459458
(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390135
2-acetamido-N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 137459402
(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459409
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 135284831) is 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3c2C(=O)N(C)C3)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KGLLARFLEZASQB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-13(2)10-21(3,26)12-30-18-6-5-14(9-16(18)22(23,24)25)15-7-8-27-17-11-28(4)20(29)19(15)17/h5-9,13H,10-12,26H2,1-4H3/t21-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 421.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 135284831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).