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

C17H11ClF4N2O3 — CID 24953792

IUPAC[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(OCC(F)(F)F)c3Cl)c2c1
InChIInChI=1S/C17H11ClF4N2O3/c1-26-8-4-9-10(6-24-16(9)23-5-8)15(25)13-11(19)2-3-12(14(13)18)27-7-17(20,21)22/h2-6H,7H2,1H3,(H,23,24)
InChIKeyXDKFOJPDZKGBKK-UHFFFAOYSA-N
MW402.73 g/mol
LogP4.54
Rot. Bonds5

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

[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24953792) has the molecular formula C17H11ClF4N2O3 and a molecular weight of 402.73 g/mol. Its IUPAC name is [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24953792
Molecular FormulaC17H11ClF4N2O3
Molecular Weight402.73 g/mol
Exact Mass402.04
IUPAC Name[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(OCC(F)(F)F)c3Cl)c2c1
InChIInChI=1S/C17H11ClF4N2O3/c1-26-8-4-9-10(6-24-16(9)23-5-8)15(25)13-11(19)2-3-12(14(13)18)27-7-17(20,21)22/h2-6H,7H2,1H3,(H,23,24)
InChIKeyXDKFOJPDZKGBKK-UHFFFAOYSA-N
XLogP4.54
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.73
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24953792) is [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COc1cnc2[nH]cc(C(=O)c3c(F)ccc(OCC(F)(F)F)c3Cl)c2c1.
What is the InChIKey of [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is XDKFOJPDZKGBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O3/c1-26-8-4-9-10(6-24-16(9)23-5-8)15(25)13-11(19)2-3-12(14(13)18)27-7-17(20,21)22/h2-6H,7H2,1H3,(H,23,24).
What are the key properties of [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 402.73 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24953792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).