bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone

C41H26F6N6O3 — CID 162190280

IUPACbis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCc2cccc(C(F)(F)F)c2)nc1-c1c[nH]c2ncccc12)c1ccc(OCc2cccc(C(F)(F)F)c2)nc1-c1c[nH]c2ncccc12
InChIInChI=1S/C41H26F6N6O3/c42-40(43,44)25-7-1-5-23(17-25)21-55-33-13-11-29(35(52-33)31-19-50-38-27(31)9-3-15-48-38)37(54)30-12-14-34(56-22-24-6-2-8-26(18-24)41(45,46)47)53-36(30)32-20-51-39-28(32)10-4-16-49-39/h1-20H,21-22H2,(H,48,50)(H,49,51)
InChIKeyZQFACYLLWJEDEK-UHFFFAOYSA-N
MW764.69 g/mol
LogP9.99
Rot. Bonds10

About bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone

bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone (PubChem CID 162190280) has the molecular formula C41H26F6N6O3 and a molecular weight of 764.69 g/mol. Its IUPAC name is bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone.

Molecular Properties

Compound Namebis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone
PubChem CID162190280
Molecular FormulaC41H26F6N6O3
Molecular Weight764.69 g/mol
Exact Mass764.20
IUPAC Namebis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCc2cccc(C(F)(F)F)c2)nc1-c1c[nH]c2ncccc12)c1ccc(OCc2cccc(C(F)(F)F)c2)nc1-c1c[nH]c2ncccc12
InChIInChI=1S/C41H26F6N6O3/c42-40(43,44)25-7-1-5-23(17-25)21-55-33-13-11-29(35(52-33)31-19-50-38-27(31)9-3-15-48-38)37(54)30-12-14-34(56-22-24-6-2-8-26(18-24)41(45,46)47)53-36(30)32-20-51-39-28(32)10-4-16-49-39/h1-20H,21-22H2,(H,48,50)(H,49,51)
InChIKeyZQFACYLLWJEDEK-UHFFFAOYSA-N
XLogP9.99
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.69
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone?
The IUPAC name of bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone (CID 162190280) is bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone.
What is the SMILES notation for bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone?
The canonical SMILES for bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone is O=C(c1ccc(OCc2cccc(C(F)(F)F)c2)nc1-c1c[nH]c2ncccc12)c1ccc(OCc2cccc(C(F)(F)F)c2)nc1-c1c[nH]c2ncccc12.
What is the InChIKey of bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone?
The InChIKey is ZQFACYLLWJEDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6N6O3/c42-40(43,44)25-7-1-5-23(17-25)21-55-33-13-11-29(35(52-33)31-19-50-38-27(31)9-3-15-48-38)37(54)30-12-14-34(56-22-24-6-2-8-26(18-24)41(45,46)47)53-36(30)32-20-51-39-28(32)10-4-16-49-39/h1-20H,21-22H2,(H,48,50)(H,49,51).
What are the key properties of bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone?
bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone has a molecular weight of 764.69 g/mol, XLogP of 9.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone is sourced from PubChem (CID 162190280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).