4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one

C29H35F2N3O3S — CID 161319502

IUPAC4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2c(C(=O)CC3CCC(CCN4CCc5sc(OC6CC(F)(F)C6)nc5C4)CC3)cccc2C1=O
InChIInChI=1S/C29H35F2N3O3S/c1-33-16-23-21(3-2-4-22(23)27(33)36)25(35)13-19-7-5-18(6-8-19)9-11-34-12-10-26-24(17-34)32-28(38-26)37-20-14-29(30,31)15-20/h2-4,18-20H,5-17H2,1H3
InChIKeyVJYKNGZCBBQUSW-UHFFFAOYSA-N
MW543.68 g/mol
LogP5.73
Rot. Bonds8

About 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one

4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one (PubChem CID 161319502) has the molecular formula C29H35F2N3O3S and a molecular weight of 543.68 g/mol. Its IUPAC name is 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one
PubChem CID161319502
Molecular FormulaC29H35F2N3O3S
Molecular Weight543.68 g/mol
Exact Mass543.24
IUPAC Name4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2c(C(=O)CC3CCC(CCN4CCc5sc(OC6CC(F)(F)C6)nc5C4)CC3)cccc2C1=O
InChIInChI=1S/C29H35F2N3O3S/c1-33-16-23-21(3-2-4-22(23)27(33)36)25(35)13-19-7-5-18(6-8-19)9-11-34-12-10-26-24(17-34)32-28(38-26)37-20-14-29(30,31)15-20/h2-4,18-20H,5-17H2,1H3
InChIKeyVJYKNGZCBBQUSW-UHFFFAOYSA-N
XLogP5.73
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one (CID 161319502) is 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one is CN1Cc2c(C(=O)CC3CCC(CCN4CCc5sc(OC6CC(F)(F)C6)nc5C4)CC3)cccc2C1=O.
What is the InChIKey of 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is VJYKNGZCBBQUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O3S/c1-33-16-23-21(3-2-4-22(23)27(33)36)25(35)13-19-7-5-18(6-8-19)9-11-34-12-10-26-24(17-34)32-28(38-26)37-20-14-29(30,31)15-20/h2-4,18-20H,5-17H2,1H3.
What are the key properties of 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one?
4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 543.68 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 161319502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).