5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine

C23H23ClFN3O2 — CID 68563770

IUPAC5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine
SMILESCOc1ccc(C2(c3cccc(OCCCF)c3)NC(N)c3ncccc32)cc1Cl
InChIInChI=1S/C23H23ClFN3O2/c1-29-20-9-8-16(14-19(20)24)23(18-7-3-11-27-21(18)22(26)28-23)15-5-2-6-17(13-15)30-12-4-10-25/h2-3,5-9,11,13-14,22,28H,4,10,12,26H2,1H3
InChIKeyMDVBUMNCTKOHNC-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.33
Rot. Bonds7

About 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine

5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine (PubChem CID 68563770) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine
PubChem CID68563770
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine
SMILESCOc1ccc(C2(c3cccc(OCCCF)c3)NC(N)c3ncccc32)cc1Cl
InChIInChI=1S/C23H23ClFN3O2/c1-29-20-9-8-16(14-19(20)24)23(18-7-3-11-27-21(18)22(26)28-23)15-5-2-6-17(13-15)30-12-4-10-25/h2-3,5-9,11,13-14,22,28H,4,10,12,26H2,1H3
InChIKeyMDVBUMNCTKOHNC-UHFFFAOYSA-N
XLogP4.33
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromophenyl)-5-(3-chloro-4-methoxyphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 59327536
5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
CID 46207385
5-(3-chloro-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-4H-imidazol-2-amine
CID 141128116
2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene
CID 63428664
3-[(3-chloro-4-methoxyphenyl)methoxy]aniline
CID 82354171
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
3-(3-chloro-4-ethoxyphenoxy)propan-1-amine
CID 98783905
(1S)-1-[3-(3-fluoropropoxy)phenyl]ethanol
CID 81114457
[1-(3-chloro-4-methoxyphenyl)cyclohexyl]methanamine
CID 82499570
2-chloro-1-[2-(3-methoxyphenoxy)ethoxy]-4-methylbenzene
CID 2898830
7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
CID 70303959
[3-chloro-5-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 22684216

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine?
The IUPAC name of 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine (CID 68563770) is 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine is COc1ccc(C2(c3cccc(OCCCF)c3)NC(N)c3ncccc32)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine?
The InChIKey is MDVBUMNCTKOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-29-20-9-8-16(14-19(20)24)23(18-7-3-11-27-21(18)22(26)28-23)15-5-2-6-17(13-15)30-12-4-10-25/h2-3,5-9,11,13-14,22,28H,4,10,12,26H2,1H3.
What are the key properties of 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine?
5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine has a molecular weight of 427.91 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 68563770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).