7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one

C18H16ClF2N3O2 — CID 58222671

IUPAC7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one
SMILESCC(=O)c1cnc(Cl)nc1Cc1cccc2c1C(=O)N(CC(F)F)C2C
InChIInChI=1S/C18H16ClF2N3O2/c1-9-12-5-3-4-11(16(12)17(26)24(9)8-15(20)21)6-14-13(10(2)25)7-22-18(19)23-14/h3-5,7,9,15H,6,8H2,1-2H3
InChIKeyKOVWZWLIMJWGRI-UHFFFAOYSA-N
MW379.79 g/mol
LogP3.71
Rot. Bonds5

About 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one

7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one (PubChem CID 58222671) has the molecular formula C18H16ClF2N3O2 and a molecular weight of 379.79 g/mol. Its IUPAC name is 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one
PubChem CID58222671
Molecular FormulaC18H16ClF2N3O2
Molecular Weight379.79 g/mol
Exact Mass379.09
IUPAC Name7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one
SMILESCC(=O)c1cnc(Cl)nc1Cc1cccc2c1C(=O)N(CC(F)F)C2C
InChIInChI=1S/C18H16ClF2N3O2/c1-9-12-5-3-4-11(16(12)17(26)24(9)8-15(20)21)6-14-13(10(2)25)7-22-18(19)23-14/h3-5,7,9,15H,6,8H2,1-2H3
InChIKeyKOVWZWLIMJWGRI-UHFFFAOYSA-N
XLogP3.71
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one?
The IUPAC name of 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one (CID 58222671) is 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one is CC(=O)c1cnc(Cl)nc1Cc1cccc2c1C(=O)N(CC(F)F)C2C.
What is the InChIKey of 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one?
The InChIKey is KOVWZWLIMJWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O2/c1-9-12-5-3-4-11(16(12)17(26)24(9)8-15(20)21)6-14-13(10(2)25)7-22-18(19)23-14/h3-5,7,9,15H,6,8H2,1-2H3.
What are the key properties of 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one?
7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one has a molecular weight of 379.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-acetyl-2-chloropyrimidin-4-yl)methyl]-2-(2,2-difluoroethyl)-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 58222671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).