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

C23H16ClF3N2O3 — CID 24957005

IUPAC[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C23H16ClF3N2O3/c24-14-7-6-13(18(25)9-14)11-31-19-5-1-3-16(22(19)32-12-20(26)27)21(30)17-10-29-23-15(17)4-2-8-28-23/h1-10,20H,11-12H2,(H,28,29)
InChIKeyDEIQEJXCFDDZGJ-UHFFFAOYSA-N
MW460.84 g/mol
LogP5.81
Rot. Bonds8

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

[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24957005) has the molecular formula C23H16ClF3N2O3 and a molecular weight of 460.84 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24957005
Molecular FormulaC23H16ClF3N2O3
Molecular Weight460.84 g/mol
Exact Mass460.08
IUPAC Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C23H16ClF3N2O3/c24-14-7-6-13(18(25)9-14)11-31-19-5-1-3-16(22(19)32-12-20(26)27)21(30)17-10-29-23-15(17)4-2-8-28-23/h1-10,20H,11-12H2,(H,28,29)
InChIKeyDEIQEJXCFDDZGJ-UHFFFAOYSA-N
XLogP5.81
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.81
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-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24957005) is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)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-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC(F)F)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is DEIQEJXCFDDZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3/c24-14-7-6-13(18(25)9-14)11-31-19-5-1-3-16(22(19)32-12-20(26)27)21(30)17-10-29-23-15(17)4-2-8-28-23/h1-10,20H,11-12H2,(H,28,29).
What are the key properties of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 460.84 g/mol, XLogP of 5.81, 8 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-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24957005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).