5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine

C22H18F4N4O — CID 46207385

IUPAC5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
SMILESNC1=NC(c2cccc(OCCCF)c2)(c2ccnc(C(F)(F)F)c2)c2cccnc21
InChIInChI=1S/C22H18F4N4O/c23-8-3-11-31-16-5-1-4-14(12-16)21(15-7-10-28-18(13-15)22(24,25)26)17-6-2-9-29-19(17)20(27)30-21/h1-2,4-7,9-10,12-13H,3,8,11H2,(H2,27,30)
InChIKeyKHXPQZSJSXZGKH-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.24
Rot. Bonds6

About 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine

5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine (PubChem CID 46207385) has the molecular formula C22H18F4N4O and a molecular weight of 430.41 g/mol. Its IUPAC name is 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
PubChem CID46207385
Molecular FormulaC22H18F4N4O
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
SMILESNC1=NC(c2cccc(OCCCF)c2)(c2ccnc(C(F)(F)F)c2)c2cccnc21
InChIInChI=1S/C22H18F4N4O/c23-8-3-11-31-16-5-1-4-14(12-16)21(15-7-10-28-18(13-15)22(24,25)26)17-6-2-9-29-19(17)20(27)30-21/h1-2,4-7,9-10,12-13H,3,8,11H2,(H2,27,30)
InChIKeyKHXPQZSJSXZGKH-UHFFFAOYSA-N
XLogP4.24
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
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-methoxyphenyl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
CID 59327604
2-[3-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]phenyl]pyridine-4-carbonitrile
CID 46204011
5-(3-bromophenyl)-5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
CID 59327529
5-[3-(cyclopentylmethoxy)phenyl]-5-pyridin-4-ylpyrrolo[3,4-b]pyridin-7-amine
CID 46207382
5-[3-(2-fluoro-3-methoxyphenyl)phenyl]-5-pyridin-4-ylpyrrolo[3,4-b]pyridin-7-amine
CID 25119895
5-pyridin-4-yl-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 25119893
5-(3-bromophenyl)-5-(4-fluoro-3,5-dimethylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 59327504
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-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(3-pyrazin-2-ylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 46203377
5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
CID 175273194
5-(3-fluoro-4-methoxy-5-methylphenyl)-5-(3-pyrazin-2-ylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 46203681
5-(3-bromophenyl)-5-(3-chloro-4-methoxyphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 59327536

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine?
The IUPAC name of 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine (CID 46207385) is 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine is NC1=NC(c2cccc(OCCCF)c2)(c2ccnc(C(F)(F)F)c2)c2cccnc21.
What is the InChIKey of 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine?
The InChIKey is KHXPQZSJSXZGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O/c23-8-3-11-31-16-5-1-4-14(12-16)21(15-7-10-28-18(13-15)22(24,25)26)17-6-2-9-29-19(17)20(27)30-21/h1-2,4-7,9-10,12-13H,3,8,11H2,(H2,27,30).
What are the key properties of 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine?
5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine has a molecular weight of 430.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 46207385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).