N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine

C23H21F4N3O2 — CID 163442311

IUPACN-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(=C\C=C(/C)COc1cc(F)c(Cc2c[nH]c3ncccc23)cc1OC)C(F)(F)F
InChIInChI=1S/C23H21F4N3O2/c1-14(6-7-21(28-2)23(25,26)27)13-32-20-11-18(24)15(10-19(20)31-3)9-16-12-30-22-17(16)5-4-8-29-22/h4-8,10-12H,2,9,13H2,1,3H3,(H,29,30)/b14-6+,21-7-
InChIKeyAZODENGLSXUDET-RPHGHFIUSA-N
MW447.43 g/mol
LogP5.77
Rot. Bonds8

About N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine

N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine (PubChem CID 163442311) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine
PubChem CID163442311
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC NameN-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(=C\C=C(/C)COc1cc(F)c(Cc2c[nH]c3ncccc23)cc1OC)C(F)(F)F
InChIInChI=1S/C23H21F4N3O2/c1-14(6-7-21(28-2)23(25,26)27)13-32-20-11-18(24)15(10-19(20)31-3)9-16-12-30-22-17(16)5-4-8-29-22/h4-8,10-12H,2,9,13H2,1,3H3,(H,29,30)/b14-6+,21-7-
InChIKeyAZODENGLSXUDET-RPHGHFIUSA-N
XLogP5.77
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
Rwj-68354
CID 9819053
3-(3-methoxybenzyl)-1H-pyrrolo(2,3-b)pyridine
CID 24180722
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
AAK1-IN-21b
CID 138393295
3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine
CID 9842682
2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
CID 10789231
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol
CID 11304445
5-(3,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1h-pyrrolo[2,3-b]pyridine
CID 11953179
7-Cyclopentyl-5-[4-(2-methoxy-phenoxy)-phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597382
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)pentan-2-ol
CID 22398559

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine (CID 163442311) is N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine is C=N/C(=C\C=C(/C)COc1cc(F)c(Cc2c[nH]c3ncccc23)cc1OC)C(F)(F)F.
What is the InChIKey of N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine?
The InChIKey is AZODENGLSXUDET-RPHGHFIUSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-14(6-7-21(28-2)23(25,26)27)13-32-20-11-18(24)15(10-19(20)31-3)9-16-12-30-22-17(16)5-4-8-29-22/h4-8,10-12H,2,9,13H2,1,3H3,(H,29,30)/b14-6+,21-7-.
What are the key properties of N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine?
N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine has a molecular weight of 447.43 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-1,1,1-trifluoro-6-[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]-5-methylhexa-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 163442311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).