3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine

C22H16F4N2O2 — CID 58087321

IUPAC3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cccc(Cc2c[nH]c3ncc(-c4cccc(OC(F)(F)F)c4)cc23)c1F
InChIInChI=1S/C22H16F4N2O2/c1-29-19-7-3-5-14(20(19)23)8-16-12-28-21-18(16)10-15(11-27-21)13-4-2-6-17(9-13)30-22(24,25)26/h2-7,9-12H,8H2,1H3,(H,27,28)
InChIKeyPVZQVUUNYQYJMB-UHFFFAOYSA-N
MW416.37 g/mol
LogP5.87
Rot. Bonds5

About 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58087321) has the molecular formula C22H16F4N2O2 and a molecular weight of 416.37 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58087321
Molecular FormulaC22H16F4N2O2
Molecular Weight416.37 g/mol
Exact Mass416.11
IUPAC Name3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cccc(Cc2c[nH]c3ncc(-c4cccc(OC(F)(F)F)c4)cc23)c1F
InChIInChI=1S/C22H16F4N2O2/c1-29-19-7-3-5-14(20(19)23)8-16-12-28-21-18(16)10-15(11-27-21)13-4-2-6-17(9-13)30-22(24,25)26/h2-7,9-12H,8H2,1H3,(H,27,28)
InChIKeyPVZQVUUNYQYJMB-UHFFFAOYSA-N
XLogP5.87
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
CID 122608789
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 134809370
N-[3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;methane
CID 162248609
2-[2-methoxy-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094235
3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 58086533
1-fluoro-2-methoxy-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118821679
2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
CID 58087397
1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylmethanamine
CID 123855828
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 146304422
[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
CID 58086573
12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266677
3-ethyl-5-(7-methoxy-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 166398526

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 58087321) is 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine is COc1cccc(Cc2c[nH]c3ncc(-c4cccc(OC(F)(F)F)c4)cc23)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PVZQVUUNYQYJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O2/c1-29-19-7-3-5-14(20(19)23)8-16-12-28-21-18(16)10-15(11-27-21)13-4-2-6-17(9-13)30-22(24,25)26/h2-7,9-12H,8H2,1H3,(H,27,28).
What are the key properties of 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 416.37 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58087321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).