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

C25H23F4N5O6 — CID 46208480

IUPACN-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC[C@H](O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C25H23F4N5O6/c1-34-10-12-4-3-5-18(20(12)23(34)38)40-22-15(25(27,28)29)9-31-24(33-22)32-17-7-16(26)14(6-19(17)39-2)21(37)30-8-13(36)11-35/h3-7,9,13,35-36H,8,10-11H2,1-2H3,(H,30,37)(H,31,32,33)/t13-/m0/s1
InChIKeySUEXPSBUKYBPAN-ZDUSSCGKSA-N
MW565.48 g/mol
LogP2.85
Rot. Bonds9

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

N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46208480) has the molecular formula C25H23F4N5O6 and a molecular weight of 565.48 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46208480
Molecular FormulaC25H23F4N5O6
Molecular Weight565.48 g/mol
Exact Mass565.16
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC[C@H](O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C25H23F4N5O6/c1-34-10-12-4-3-5-18(20(12)23(34)38)40-22-15(25(27,28)29)9-31-24(33-22)32-17-7-16(26)14(6-19(17)39-2)21(37)30-8-13(36)11-35/h3-7,9,13,35-36H,8,10-11H2,1-2H3,(H,30,37)(H,31,32,33)/t13-/m0/s1
InChIKeySUEXPSBUKYBPAN-ZDUSSCGKSA-N
XLogP2.85
TPSA146.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46208480) is N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC[C@H](O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is SUEXPSBUKYBPAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H23F4N5O6/c1-34-10-12-4-3-5-18(20(12)23(34)38)40-22-15(25(27,28)29)9-31-24(33-22)32-17-7-16(26)14(6-19(17)39-2)21(37)30-8-13(36)11-35/h3-7,9,13,35-36H,8,10-11H2,1-2H3,(H,30,37)(H,31,32,33)/t13-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 565.48 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46208480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).