6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

C26H22F3N5O2 — CID 162424701

IUPAC6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
SMILESCC(CC(=O)N1Cc2ccc(-c3nccc(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C26H22F3N5O2/c1-15(26(27,28)29)10-23(35)34-13-18-3-2-17(11-19(18)14-34)24-30-9-7-22(33-24)32-20-4-5-21-16(12-20)6-8-31-25(21)36/h2-9,11-12,15H,10,13-14H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyWCAQFDDUVAUPSI-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.16
Rot. Bonds5

About 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 162424701) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
PubChem CID162424701
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
SMILESCC(CC(=O)N1Cc2ccc(-c3nccc(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C26H22F3N5O2/c1-15(26(27,28)29)10-23(35)34-13-18-3-2-17(11-19(18)14-34)24-30-9-7-22(33-24)32-20-4-5-21-16(12-20)6-8-31-25(21)36/h2-9,11-12,15H,10,13-14H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyWCAQFDDUVAUPSI-UHFFFAOYSA-N
XLogP5.16
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 162424701) is 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is CC(CC(=O)N1Cc2ccc(-c3nccc(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F.
What is the InChIKey of 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is WCAQFDDUVAUPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-15(26(27,28)29)10-23(35)34-13-18-3-2-17(11-19(18)14-34)24-30-9-7-22(33-24)32-20-4-5-21-16(12-20)6-8-31-25(21)36/h2-9,11-12,15H,10,13-14H2,1H3,(H,31,36)(H,30,32,33).
What are the key properties of 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 493.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 162424701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).