[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C23H15ClF4N2O3 — CID 24953083

IUPAC[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C23H15ClF4N2O3/c24-14-7-6-13(18(25)9-14)11-32-19-5-1-3-16(21(19)33-12-23(26,27)28)20(31)17-10-30-22-15(17)4-2-8-29-22/h1-10H,11-12H2,(H,29,30)
InChIKeyLDWOBXPVMTXWSK-UHFFFAOYSA-N
MW478.83 g/mol
LogP6.11
Rot. Bonds7

About [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24953083) has the molecular formula C23H15ClF4N2O3 and a molecular weight of 478.83 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24953083
Molecular FormulaC23H15ClF4N2O3
Molecular Weight478.83 g/mol
Exact Mass478.07
IUPAC Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C23H15ClF4N2O3/c24-14-7-6-13(18(25)9-14)11-32-19-5-1-3-16(21(19)33-12-23(26,27)28)20(31)17-10-30-22-15(17)4-2-8-29-22/h1-10H,11-12H2,(H,29,30)
InChIKeyLDWOBXPVMTXWSK-UHFFFAOYSA-N
XLogP6.11
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24953083) is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC(F)(F)F)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is LDWOBXPVMTXWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N2O3/c24-14-7-6-13(18(25)9-14)11-32-19-5-1-3-16(21(19)33-12-23(26,27)28)20(31)17-10-30-22-15(17)4-2-8-29-22/h1-10H,11-12H2,(H,29,30).
What are the key properties of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 478.83 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24953083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).