1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole

C22H15F3N4O — CID 122608789

IUPAC1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
SMILESCn1cnc2ccc(-c3c[nH]c4ncc(-c5cccc(OC(F)(F)F)c5)cc34)cc21
InChIInChI=1S/C22H15F3N4O/c1-29-12-28-19-6-5-14(9-20(19)29)18-11-27-21-17(18)8-15(10-26-21)13-3-2-4-16(7-13)30-22(23,24)25/h2-12H,1H3,(H,26,27)
InChIKeyQPBGROHFIPTLDJ-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.68
Rot. Bonds3

About 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole

1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole (PubChem CID 122608789) has the molecular formula C22H15F3N4O and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole.

Molecular Properties

Compound Name1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
PubChem CID122608789
Molecular FormulaC22H15F3N4O
Molecular Weight408.38 g/mol
Exact Mass408.12
IUPAC Name1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
SMILESCn1cnc2ccc(-c3c[nH]c4ncc(-c5cccc(OC(F)(F)F)c5)cc34)cc21
InChIInChI=1S/C22H15F3N4O/c1-29-12-28-19-6-5-14(9-20(19)29)18-11-27-21-17(18)8-15(10-26-21)13-3-2-4-16(7-13)30-22(23,24)25/h2-12H,1H3,(H,26,27)
InChIKeyQPBGROHFIPTLDJ-UHFFFAOYSA-N
XLogP5.68
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[6-[3-(trifluoromethoxy)phenyl]benzimidazol-1-yl]propan-2-ol
CID 129041207
3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 58087321
3-(furan-3-yl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 10379453
1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
CID 148801705
5-methoxy-3-(3-propan-2-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 122608786
5-(3-fluorophenyl)-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118562635
1-methyl-6-phenylbenzimidazole
CID 135028518
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 53494818
3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 72943766
3-(3,4-dimethoxyphenyl)-5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118709501
1-[(4-fluorophenyl)methyl]-6-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole
CID 122608876
[3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 68936884

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole?
The IUPAC name of 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole (CID 122608789) is 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole.
What is the SMILES notation for 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole?
The canonical SMILES for 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole is Cn1cnc2ccc(-c3c[nH]c4ncc(-c5cccc(OC(F)(F)F)c5)cc34)cc21.
What is the InChIKey of 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole?
The InChIKey is QPBGROHFIPTLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O/c1-29-12-28-19-6-5-14(9-20(19)29)18-11-27-21-17(18)8-15(10-26-21)13-3-2-4-16(7-13)30-22(23,24)25/h2-12H,1H3,(H,26,27).
What are the key properties of 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole?
1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole has a molecular weight of 408.38 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole is sourced from PubChem (CID 122608789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).