2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine

C22H17F3N2O — CID 156636162

IUPAC2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
SMILESC/C(=C(/C)C(F)(F)F)c1ccnc(-c2cccc3c2oc2nc(C)ccc23)c1
InChIInChI=1S/C22H17F3N2O/c1-12-7-8-17-16-5-4-6-18(20(16)28-21(17)27-12)19-11-15(9-10-26-19)13(2)14(3)22(23,24)25/h4-11H,1-3H3/b14-13+
InChIKeyXQJPJTLQSRGKED-BUHFOSPRSA-N
MW382.39 g/mol
LogP6.71
Rot. Bonds2

About 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine

2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 156636162) has the molecular formula C22H17F3N2O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
PubChem CID156636162
Molecular FormulaC22H17F3N2O
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
SMILESC/C(=C(/C)C(F)(F)F)c1ccnc(-c2cccc3c2oc2nc(C)ccc23)c1
InChIInChI=1S/C22H17F3N2O/c1-12-7-8-17-16-5-4-6-18(20(16)28-21(17)27-12)19-11-15(9-10-26-19)13(2)14(3)22(23,24)25/h4-11H,1-3H3/b14-13+
InChIKeyXQJPJTLQSRGKED-BUHFOSPRSA-N
XLogP6.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

4-{[6-(2-{2-[(2R)-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 44374493
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
4-[(6-{2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274462
4-[(6-{2-[2-(1-Piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274469
4-{[6-(2-{2-[1-Azepanyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 22274472
4-[(6-{2-[2-(1-Pyrrolidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274481
4-[(6-{2-[2-(4-Morpholinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274699
Benzofuran-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606573
(6-{2-[2-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374695
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769
5-(3-(tert-butylcarbamoyl)phenyl)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 59233666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine (CID 156636162) is 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine is C/C(=C(/C)C(F)(F)F)c1ccnc(-c2cccc3c2oc2nc(C)ccc23)c1.
What is the InChIKey of 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is XQJPJTLQSRGKED-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H17F3N2O/c1-12-7-8-17-16-5-4-6-18(20(16)28-21(17)27-12)19-11-15(9-10-26-19)13(2)14(3)22(23,24)25/h4-11H,1-3H3/b14-13+.
What are the key properties of 2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
2-methyl-8-[4-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 382.39 g/mol, XLogP of 6.71, 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-[(E)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156636162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).