1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C23H17F3N2O2 — CID 148630828

IUPAC1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Oc1ccnc2[nH]ccc12
InChIInChI=1S/C23H17F3N2O2/c1-14-5-6-16(19(29)12-15-3-2-4-17(11-15)23(24,25)26)13-21(14)30-20-8-10-28-22-18(20)7-9-27-22/h2-11,13H,12H2,1H3,(H,27,28)
InChIKeyNICMMZKALVHVBF-UHFFFAOYSA-N
MW410.40 g/mol
LogP6.11
Rot. Bonds5

About 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 148630828) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID148630828
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Oc1ccnc2[nH]ccc12
InChIInChI=1S/C23H17F3N2O2/c1-14-5-6-16(19(29)12-15-3-2-4-17(11-15)23(24,25)26)13-21(14)30-20-8-10-28-22-18(20)7-9-27-22/h2-11,13H,12H2,1H3,(H,27,28)
InChIKeyNICMMZKALVHVBF-UHFFFAOYSA-N
XLogP6.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 148760509
1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58396291
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
CID 91826514
1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 164981658
1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162221353
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447239
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58145636

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 148630828) is 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Oc1ccnc2[nH]ccc12.
What is the InChIKey of 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NICMMZKALVHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c1-14-5-6-16(19(29)12-15-3-2-4-17(11-15)23(24,25)26)13-21(14)30-20-8-10-28-22-18(20)7-9-27-22/h2-11,13H,12H2,1H3,(H,27,28).
What are the key properties of 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 410.40 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 148630828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).