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

C26H20F3N5O2 — CID 162424721

IUPAC6-[[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(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1
InChIInChI=1S/C26H20F3N5O2/c27-21-11-31-22(33-23(21)32-19-3-4-20-14(8-19)5-6-30-24(20)35)15-1-2-16-12-34(13-17(16)7-15)25(36)18-9-26(28,29)10-18/h1-8,11,18H,9-10,12-13H2,(H,30,35)(H,31,32,33)
InChIKeyZJLIHMWVEDZTRZ-UHFFFAOYSA-N
MW491.47 g/mol
LogP4.76
Rot. Bonds4

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

6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 162424721) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
PubChem CID162424721
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name6-[[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(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1
InChIInChI=1S/C26H20F3N5O2/c27-21-11-31-22(33-23(21)32-19-3-4-20-14(8-19)5-6-30-24(20)35)15-1-2-16-12-34(13-17(16)7-15)25(36)18-9-26(28,29)10-18/h1-8,11,18H,9-10,12-13H2,(H,30,35)(H,31,32,33)
InChIKeyZJLIHMWVEDZTRZ-UHFFFAOYSA-N
XLogP4.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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

7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424723
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
(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
6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 176676438
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
2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 167337426
(3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 137387410
N-(1-oxo-2H-isoquinolin-6-yl)cyclohexanecarboxamide
CID 152967795
(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 170390275
N-[2-(3,4-difluorophenyl)-5-fluoropyrimidin-4-yl]-1H-indazol-5-amine
CID 122589652
(3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 155217307

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 162424721) is 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 6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 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(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1.
What is the InChIKey of 6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is ZJLIHMWVEDZTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c27-21-11-31-22(33-23(21)32-19-3-4-20-14(8-19)5-6-30-24(20)35)15-1-2-16-12-34(13-17(16)7-15)25(36)18-9-26(28,29)10-18/h1-8,11,18H,9-10,12-13H2,(H,30,35)(H,31,32,33).
What are the key properties of 6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
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 491.47 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162424721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).