7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one

C26H19ClF3N5O2 — CID 162424723

IUPAC7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4cc5cc[nH]c(=O)c5cc4Cl)n3)cc2C1
InChIInChI=1S/C26H19ClF3N5O2/c27-19-7-18-13(3-4-31-24(18)36)6-21(19)33-23-20(28)10-32-22(34-23)14-1-2-15-11-35(12-16(15)5-14)25(37)17-8-26(29,30)9-17/h1-7,10,17H,8-9,11-12H2,(H,31,36)(H,32,33,34)
InChIKeyLGZPILXGSUKXKL-UHFFFAOYSA-N
MW525.92 g/mol
LogP5.41
Rot. Bonds4

About 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one

7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 162424723) has the molecular formula C26H19ClF3N5O2 and a molecular weight of 525.92 g/mol. Its IUPAC name is 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
PubChem CID162424723
Molecular FormulaC26H19ClF3N5O2
Molecular Weight525.92 g/mol
Exact Mass525.12
IUPAC Name7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4cc5cc[nH]c(=O)c5cc4Cl)n3)cc2C1
InChIInChI=1S/C26H19ClF3N5O2/c27-19-7-18-13(3-4-31-24(18)36)6-21(19)33-23-20(28)10-32-22(34-23)14-1-2-15-11-35(12-16(15)5-14)25(37)17-8-26(29,30)9-17/h1-7,10,17H,8-9,11-12H2,(H,31,36)(H,32,33,34)
InChIKeyLGZPILXGSUKXKL-UHFFFAOYSA-N
XLogP5.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.92
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424721
(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 137387229
tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162424738
(2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172863107
1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one
CID 137387308
6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 176676438
N-[5-fluoro-2-(2-methyl-1,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-6-methoxy-1H-indazol-5-amine
CID 166920643
2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 167337426
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 59756654
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide
CID 138521251
(3S)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperidine-3-carboxamide
CID 59756651
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene
CID 143649167

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 162424723) is 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one is O=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4cc5cc[nH]c(=O)c5cc4Cl)n3)cc2C1.
What is the InChIKey of 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is LGZPILXGSUKXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O2/c27-19-7-18-13(3-4-31-24(18)36)6-21(19)33-23-20(28)10-32-22(34-23)14-1-2-15-11-35(12-16(15)5-14)25(37)17-8-26(29,30)9-17/h1-7,10,17H,8-9,11-12H2,(H,31,36)(H,32,33,34).
What are the key properties of 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 525.92 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 162424723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).