[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C17H11Cl2F3N2O3 — CID 24953788

IUPAC[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3c(Cl)ccc(OCC(F)(F)F)c3Cl)c2c1
InChIInChI=1S/C17H11Cl2F3N2O3/c1-26-8-4-9-10(6-24-16(9)23-5-8)15(25)13-11(18)2-3-12(14(13)19)27-7-17(20,21)22/h2-6H,7H2,1H3,(H,23,24)
InChIKeyJSOLBVSSQJSUIV-UHFFFAOYSA-N
MW419.19 g/mol
LogP5.05
Rot. Bonds5

About [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24953788) has the molecular formula C17H11Cl2F3N2O3 and a molecular weight of 419.19 g/mol. Its IUPAC name is [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24953788
Molecular FormulaC17H11Cl2F3N2O3
Molecular Weight419.19 g/mol
Exact Mass418.01
IUPAC Name[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3c(Cl)ccc(OCC(F)(F)F)c3Cl)c2c1
InChIInChI=1S/C17H11Cl2F3N2O3/c1-26-8-4-9-10(6-24-16(9)23-5-8)15(25)13-11(18)2-3-12(14(13)19)27-7-17(20,21)22/h2-6H,7H2,1H3,(H,23,24)
InChIKeyJSOLBVSSQJSUIV-UHFFFAOYSA-N
XLogP5.05
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.19
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24953788) is [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COc1cnc2[nH]cc(C(=O)c3c(Cl)ccc(OCC(F)(F)F)c3Cl)c2c1.
What is the InChIKey of [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is JSOLBVSSQJSUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O3/c1-26-8-4-9-10(6-24-16(9)23-5-8)15(25)13-11(18)2-3-12(14(13)19)27-7-17(20,21)22/h2-6H,7H2,1H3,(H,23,24).
What are the key properties of [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 419.19 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24953788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).