2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C21H15F4N5O4 — CID 143998911

IUPAC2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(N)=O)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC3)n1
InChIInChI=1S/C21H15F4N5O4/c1-33-15-5-10(17(26)31)12(22)6-13(15)29-20-28-8-11(21(23,24)25)19(30-20)34-14-4-2-3-9-7-27-18(32)16(9)14/h2-6,8H,7H2,1H3,(H2,26,31)(H,27,32)(H,28,29,30)
InChIKeyGTDQRADIPLKBKN-UHFFFAOYSA-N
MW477.37 g/mol
LogP3.52
Rot. Bonds6

About 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 143998911) has the molecular formula C21H15F4N5O4 and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID143998911
Molecular FormulaC21H15F4N5O4
Molecular Weight477.37 g/mol
Exact Mass477.11
IUPAC Name2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(N)=O)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC3)n1
InChIInChI=1S/C21H15F4N5O4/c1-33-15-5-10(17(26)31)12(22)6-13(15)29-20-28-8-11(21(23,24)25)19(30-20)34-14-4-2-3-9-7-27-18(32)16(9)14/h2-6,8H,7H2,1H3,(H2,26,31)(H,27,32)(H,28,29,30)
InChIKeyGTDQRADIPLKBKN-UHFFFAOYSA-N
XLogP3.52
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301296
2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301548
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 46208359
2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde
CID 167227161
5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522670
2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522613
4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxybenzamide
CID 143998994
N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522598
2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide
CID 134301502
7-[2-[5-fluoro-2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
CID 129214221
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide;3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 159108819
2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide
CID 70886828

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 143998911) is 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(N)=O)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC3)n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is GTDQRADIPLKBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O4/c1-33-15-5-10(17(26)31)12(22)6-13(15)29-20-28-8-11(21(23,24)25)19(30-20)34-14-4-2-3-9-7-27-18(32)16(9)14/h2-6,8H,7H2,1H3,(H2,26,31)(H,27,32)(H,28,29,30).
What are the key properties of 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 477.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 143998911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).