2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one

C23H19F3N4O2 — CID 171537228

IUPAC2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one
SMILES[H]/N=C(/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C)C4=O)c2)cc1NC)C(F)(F)F
InChIInChI=1S/C23H19F3N4O2/c1-28-20-11-15(4-6-18(20)21(27)23(24,25)26)32-16-7-8-29-19(10-16)13-3-5-17-14(9-13)12-30(2)22(17)31/h3-11,27-28H,12H2,1-2H3/b27-21-
InChIKeyLQRPNZAJIIVKML-MEFGMAGPSA-N
MW440.43 g/mol
LogP5.10
Rot. Bonds5

About 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one

2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 171537228) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one
PubChem CID171537228
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one
SMILES[H]/N=C(/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C)C4=O)c2)cc1NC)C(F)(F)F
InChIInChI=1S/C23H19F3N4O2/c1-28-20-11-15(4-6-18(20)21(27)23(24,25)26)32-16-7-8-29-19(10-16)13-3-5-17-14(9-13)12-30(2)22(17)31/h3-11,27-28H,12H2,1-2H3/b27-21-
InChIKeyLQRPNZAJIIVKML-MEFGMAGPSA-N
XLogP5.10
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 171537702
2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane
CID 171537631
6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one
CID 174252638
2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane
CID 171537565
ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one
CID 171537523
ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide
CID 171537133
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride
CID 171537404
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide
CID 171537501
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-methylbenzamide
CID 171537685
2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one
CID 155909232
4-[4-[4-ethanimidoyl-3-fluoro-5-(methylamino)phenoxy]-2-pyridinyl]-2-ethylbenzamide
CID 171537317
N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537423

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one (CID 171537228) is 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one is [H]/N=C(/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C)C4=O)c2)cc1NC)C(F)(F)F.
What is the InChIKey of 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is LQRPNZAJIIVKML-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-28-20-11-15(4-6-18(20)21(27)23(24,25)26)32-16-7-8-29-19(10-16)13-3-5-17-14(9-13)12-30(2)22(17)31/h3-11,27-28H,12H2,1-2H3/b27-21-.
What are the key properties of 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one?
2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 440.43 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 171537228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).