2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline

C26H23F3N4O — CID 67824750

IUPAC2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3ccccc3N)oc(C(F)(F)F)c2c1
InChIInChI=1S/C26H23F3N4O/c1-4-21-32-22-14(2)11-15(3)31-25(22)33(21)13-16-9-10-17-19(12-16)24(26(27,28)29)34-23(17)18-7-5-6-8-20(18)30/h5-12H,4,13,30H2,1-3H3
InChIKeyYLKDEAVNHCVCMT-UHFFFAOYSA-N
MW464.49 g/mol
LogP6.67
Rot. Bonds4

About 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline

2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline (PubChem CID 67824750) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline.

Molecular Properties

Compound Name2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline
PubChem CID67824750
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3ccccc3N)oc(C(F)(F)F)c2c1
InChIInChI=1S/C26H23F3N4O/c1-4-21-32-22-14(2)11-15(3)31-25(22)33(21)13-16-9-10-17-19(12-16)24(26(27,28)29)34-23(17)18-7-5-6-8-20(18)30/h5-12H,4,13,30H2,1-3H3
InChIKeyYLKDEAVNHCVCMT-UHFFFAOYSA-N
XLogP6.67
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline?
The IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline (CID 67824750) is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline.
What is the SMILES notation for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline?
The canonical SMILES for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3ccccc3N)oc(C(F)(F)F)c2c1.
What is the InChIKey of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline?
The InChIKey is YLKDEAVNHCVCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-4-21-32-22-14(2)11-15(3)31-25(22)33(21)13-16-9-10-17-19(12-16)24(26(27,28)29)34-23(17)18-7-5-6-8-20(18)30/h5-12H,4,13,30H2,1-3H3.
What are the key properties of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline?
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline has a molecular weight of 464.49 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline is sourced from PubChem (CID 67824750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).