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

C26H25F4N5O4 — CID 129214221

IUPAC7-[2-[5-fluoro-2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCOc1cc(O[C@@H]2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C26H25F4N5O4/c1-34-8-7-15(13-34)38-20-10-21(37-3)18(9-17(20)27)32-25-31-11-16(26(28,29)30)23(33-25)39-19-6-4-5-14-12-35(2)24(36)22(14)19/h4-6,9-11,15H,7-8,12-13H2,1-3H3,(H,31,32,33)/t15-/m1/s1
InChIKeyGIUZUUJDCVTFNA-OAHLLOKOSA-N
MW547.51 g/mol
LogP4.85
Rot. Bonds7

About 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

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 (PubChem CID 129214221) has the molecular formula C26H25F4N5O4 and a molecular weight of 547.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[2-[5-fluoro-2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
PubChem CID129214221
Molecular FormulaC26H25F4N5O4
Molecular Weight547.51 g/mol
Exact Mass547.18
IUPAC Name7-[2-[5-fluoro-2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCOc1cc(O[C@@H]2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C26H25F4N5O4/c1-34-8-7-15(13-34)38-20-10-21(37-3)18(9-17(20)27)32-25-31-11-16(26(28,29)30)23(33-25)39-19-6-4-5-14-12-35(2)24(36)22(14)19/h4-6,9-11,15H,7-8,12-13H2,1-3H3,(H,31,32,33)/t15-/m1/s1
InChIKeyGIUZUUJDCVTFNA-OAHLLOKOSA-N
XLogP4.85
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(O[C@@H]2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 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?
The InChIKey is GIUZUUJDCVTFNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25F4N5O4/c1-34-8-7-15(13-34)38-20-10-21(37-3)18(9-17(20)27)32-25-31-11-16(26(28,29)30)23(33-25)39-19-6-4-5-14-12-35(2)24(36)22(14)19/h4-6,9-11,15H,7-8,12-13H2,1-3H3,(H,31,32,33)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 547.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129214221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).