7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

C26H26F3N5O3 — CID 46208227

IUPAC7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCOc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C26H26F3N5O3/c1-33-15-17-6-5-7-20(22(17)24(33)35)37-23-18(26(27,28)29)13-30-25(32-23)31-19-9-8-16(12-21(19)36-2)14-34-10-3-4-11-34/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3,(H,30,31,32)
InChIKeySVZMTGLYQSIFTP-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.22
Rot. Bonds7

About 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (PubChem CID 46208227) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
PubChem CID46208227
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCOc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C26H26F3N5O3/c1-33-15-17-6-5-7-20(22(17)24(33)35)37-23-18(26(27,28)29)13-30-25(32-23)31-19-9-8-16(12-21(19)36-2)14-34-10-3-4-11-34/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3,(H,30,31,32)
InChIKeySVZMTGLYQSIFTP-UHFFFAOYSA-N
XLogP5.22
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (CID 46208227) is 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is COc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The InChIKey is SVZMTGLYQSIFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-33-15-17-6-5-7-20(22(17)24(33)35)37-23-18(26(27,28)29)13-30-25(32-23)31-19-9-8-16(12-21(19)36-2)14-34-10-3-4-11-34/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3,(H,30,31,32).
What are the key properties of 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one has a molecular weight of 513.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 46208227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).