5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine

C22H23F3N2O2 — CID 53250918

IUPAC5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]c(C(CC3CCOCC3)c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H23F3N2O2/c1-28-18-11-16-12-20(27-21(16)26-13-18)19(10-14-6-8-29-9-7-14)15-2-4-17(5-3-15)22(23,24)25/h2-5,11-14,19H,6-10H2,1H3,(H,26,27)
InChIKeyYBDIWMYTGQOJRX-UHFFFAOYSA-N
MW404.43 g/mol
LogP5.54
Rot. Bonds5

About 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine

5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 53250918) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID53250918
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]c(C(CC3CCOCC3)c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H23F3N2O2/c1-28-18-11-16-12-20(27-21(16)26-13-18)19(10-14-6-8-29-9-7-14)15-2-4-17(5-3-15)22(23,24)25/h2-5,11-14,19H,6-10H2,1H3,(H,26,27)
InChIKeyYBDIWMYTGQOJRX-UHFFFAOYSA-N
XLogP5.54
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine (CID 53250918) is 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]c(C(CC3CCOCC3)c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YBDIWMYTGQOJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-28-18-11-16-12-20(27-21(16)26-13-18)19(10-14-6-8-29-9-7-14)15-2-4-17(5-3-15)22(23,24)25/h2-5,11-14,19H,6-10H2,1H3,(H,26,27).
What are the key properties of 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine?
5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 404.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(oxan-4-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53250918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).