5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C24H22F3N5O4 — CID 58522545

IUPAC5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1cc(OC)c(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)cc1C
InChIInChI=1S/C24H22F3N5O4/c1-12-8-16(18(35-4)9-14(12)20(33)28-2)30-23-29-10-15(24(25,26)27)21(31-23)36-17-7-5-6-13-11-32(3)22(34)19(13)17/h5-10H,11H2,1-4H3,(H,28,33)(H,29,30,31)
InChIKeyGWWKVPTXRZSICP-UHFFFAOYSA-N
MW501.47 g/mol
LogP4.29
Rot. Bonds6

About 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522545) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522545
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Name5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1cc(OC)c(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)cc1C
InChIInChI=1S/C24H22F3N5O4/c1-12-8-16(18(35-4)9-14(12)20(33)28-2)30-23-29-10-15(24(25,26)27)21(31-23)36-17-7-5-6-13-11-32(3)22(34)19(13)17/h5-10H,11H2,1-4H3,(H,28,33)(H,29,30,31)
InChIKeyGWWKVPTXRZSICP-UHFFFAOYSA-N
XLogP4.29
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522545) is 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CNC(=O)c1cc(OC)c(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)cc1C.
What is the InChIKey of 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is GWWKVPTXRZSICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-12-8-16(18(35-4)9-14(12)20(33)28-2)30-23-29-10-15(24(25,26)27)21(31-23)36-17-7-5-6-13-11-32(3)22(34)19(13)17/h5-10H,11H2,1-4H3,(H,28,33)(H,29,30,31).
What are the key properties of 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 501.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).