7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C20H18F4N4O — CID 169118474

IUPAC7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1c2cc(F)c(-c3ncc(C(F)(F)F)cn3)cc2ccn1CCC1CCCN1
InChIInChI=1S/C20H18F4N4O/c21-17-9-15-12(3-6-28(19(15)29)7-4-14-2-1-5-25-14)8-16(17)18-26-10-13(11-27-18)20(22,23)24/h3,6,8-11,14,25H,1-2,4-5,7H2
InChIKeyRZKKJTHSYUUEQX-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.76
Rot. Bonds4

About 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118474) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118474
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1c2cc(F)c(-c3ncc(C(F)(F)F)cn3)cc2ccn1CCC1CCCN1
InChIInChI=1S/C20H18F4N4O/c21-17-9-15-12(3-6-28(19(15)29)7-4-14-2-1-5-25-14)8-16(17)18-26-10-13(11-27-18)20(22,23)24/h3,6,8-11,14,25H,1-2,4-5,7H2
InChIKeyRZKKJTHSYUUEQX-UHFFFAOYSA-N
XLogP3.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118474) is 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is O=c1c2cc(F)c(-c3ncc(C(F)(F)F)cn3)cc2ccn1CCC1CCCN1.
What is the InChIKey of 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is RZKKJTHSYUUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c21-17-9-15-12(3-6-28(19(15)29)7-4-14-2-1-5-25-14)8-16(17)18-26-10-13(11-27-18)20(22,23)24/h3,6,8-11,14,25H,1-2,4-5,7H2.
What are the key properties of 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 406.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).