2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C25H18F3N2O+ — CID 123336018

IUPAC2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3c(-c4cc(F)c(F)c(F)c4)ccc[n+]3C)c(C)ccc12
InChIInChI=1S/C25H18F3N2O/c1-13-6-8-17-18-9-7-14(2)29-25(18)31-24(17)21(13)23-16(5-4-10-30(23)3)15-11-19(26)22(28)20(27)12-15/h4-12H,1-3H3/q+1
InChIKeySKRXQYYXZMBSNO-UHFFFAOYSA-N
MW419.43 g/mol
LogP6.17
Rot. Bonds2

About 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 123336018) has the molecular formula C25H18F3N2O+ and a molecular weight of 419.43 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID123336018
Molecular FormulaC25H18F3N2O+
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3c(-c4cc(F)c(F)c(F)c4)ccc[n+]3C)c(C)ccc12
InChIInChI=1S/C25H18F3N2O/c1-13-6-8-17-18-9-7-14(2)29-25(18)31-24(17)21(13)23-16(5-4-10-30(23)3)15-11-19(26)22(28)20(27)12-15/h4-12H,1-3H3/q+1
InChIKeySKRXQYYXZMBSNO-UHFFFAOYSA-N
XLogP6.17
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
US10087191, Example 90
CID 124148331
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]dibenzofuran-3-carboxamide
CID 134150726
[4-(Pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
CID 24817440
1-Dibenzofuran-4-ylisoquinoline
CID 459769
2-(Dibenzo[b,d]furan-4-yl)pyridine
CID 59500175
6-Phenyl-[1]benzofuro[2,3-b]pyridine
CID 90139282
(4-Fluoro-4-pyridin-2-ylpiperidin-1-yl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 137982090
1-Cyclopentyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9802972
1-cyclohexyl-4-[4-(6-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9803619
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)azepan-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9805022

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 123336018) is 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3c(-c4cc(F)c(F)c(F)c4)ccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is SKRXQYYXZMBSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N2O/c1-13-6-8-17-18-9-7-14(2)29-25(18)31-24(17)21(13)23-16(5-4-10-30(23)3)15-11-19(26)22(28)20(27)12-15/h4-12H,1-3H3/q+1.
What are the key properties of 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 419.43 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123336018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).