5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine

C22H21BrFN3O — CID 68613031

IUPAC5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine
SMILESCc1cc(C2(c3cccc(Br)c3)NC(N)c3ncccc32)cc(C)c1OCF
InChIInChI=1S/C22H21BrFN3O/c1-13-9-16(10-14(2)20(13)28-12-24)22(15-5-3-6-17(23)11-15)18-7-4-8-26-19(18)21(25)27-22/h3-11,21,27H,12,25H2,1-2H3
InChIKeyKCWXATKYMHVVJL-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.62
Rot. Bonds4

About 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine

5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine (PubChem CID 68613031) has the molecular formula C22H21BrFN3O and a molecular weight of 442.33 g/mol. Its IUPAC name is 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine
PubChem CID68613031
Molecular FormulaC22H21BrFN3O
Molecular Weight442.33 g/mol
Exact Mass441.09
IUPAC Name5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine
SMILESCc1cc(C2(c3cccc(Br)c3)NC(N)c3ncccc32)cc(C)c1OCF
InChIInChI=1S/C22H21BrFN3O/c1-13-9-16(10-14(2)20(13)28-12-24)22(15-5-3-6-17(23)11-15)18-7-4-8-26-19(18)21(25)27-22/h3-11,21,27H,12,25H2,1-2H3
InChIKeyKCWXATKYMHVVJL-UHFFFAOYSA-N
XLogP4.62
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(2-methylpropoxy)phenyl]-5-pyridin-4-yl-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine
CID 68565896
5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine
CID 68563770
9-(fluoromethoxy)-10-methylspiro[3,6-diazatetracyclo[12.3.1.18,12.02,7]nonadeca-1(18),2,4,6,8,10,12(19),14,16-nonaene-13,5'-pyrrolo[3,4-b]pyridine]-7'-amine
CID 91431690
5-(3-bromophenyl)-5-(4-fluoro-3,5-dimethylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 59327504
2-[2-(5-bromo-2-methylphenoxy)-3-pyridinyl]ethanamine
CID 114057591
5-(3-bromophenyl)-5-(3-chloro-4-methoxyphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 59327536
5-(3-bromophenyl)-5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
CID 59327529
2-[1-(3-bromophenyl)-3-(difluoromethoxy)cyclobutyl]-1H-imidazole
CID 170736964
3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
CID 63504584
[1-(3-bromophenyl)-2-fluoro-3-methylcyclopropyl]methanamine
CID 163371263
3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine
CID 59596275
8-[(5-bromo-2-methylphenoxy)methyl]quinoline
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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine?
The IUPAC name of 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine (CID 68613031) is 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine is Cc1cc(C2(c3cccc(Br)c3)NC(N)c3ncccc32)cc(C)c1OCF.
What is the InChIKey of 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine?
The InChIKey is KCWXATKYMHVVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O/c1-13-9-16(10-14(2)20(13)28-12-24)22(15-5-3-6-17(23)11-15)18-7-4-8-26-19(18)21(25)27-22/h3-11,21,27H,12,25H2,1-2H3.
What are the key properties of 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine?
5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine has a molecular weight of 442.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-5-[4-(fluoromethoxy)-3,5-dimethylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 68613031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).