2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine

C23H13F3N2O — CID 90121576

IUPAC2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4cc(F)c(F)c(F)c4)ccn3)cccc12
InChIInChI=1S/C23H13F3N2O/c1-12-5-6-16-15-3-2-4-17(22(15)29-23(16)28-12)20-11-13(7-8-27-20)14-9-18(24)21(26)19(25)10-14/h2-11H,1H3
InChIKeyLCSCDOYGVNPJEE-UHFFFAOYSA-N
MW390.36 g/mol
LogP6.44
Rot. Bonds2

About 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine

2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 90121576) has the molecular formula C23H13F3N2O and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
PubChem CID90121576
Molecular FormulaC23H13F3N2O
Molecular Weight390.36 g/mol
Exact Mass390.10
IUPAC Name2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4cc(F)c(F)c(F)c4)ccn3)cccc12
InChIInChI=1S/C23H13F3N2O/c1-12-5-6-16-15-3-2-4-17(22(15)29-23(16)28-12)20-11-13(7-8-27-20)14-9-18(24)21(26)19(25)10-14/h2-11H,1H3
InChIKeyLCSCDOYGVNPJEE-UHFFFAOYSA-N
XLogP6.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine (CID 90121576) is 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4cc(F)c(F)c(F)c4)ccn3)cccc12.
What is the InChIKey of 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is LCSCDOYGVNPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2O/c1-12-5-6-16-15-3-2-4-17(22(15)29-23(16)28-12)20-11-13(7-8-27-20)14-9-18(24)21(26)19(25)10-14/h2-11H,1H3.
What are the key properties of 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 390.36 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 90121576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).