2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone

C29H36F2N4OS — CID 147878710

About 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone

2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone (PubChem CID 147878710) has the molecular formula C29H36F2N4OS and a molecular weight of 526.70 g/mol. Its IUPAC name is 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone
• PubChem CID: 147878710
• Molecular Formula: C29H36F2N4OS
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.26
• IUPAC Name: 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone
• SMILES: Cn1cc2c(C(=O)CC3CCC(CCN4CCc5sc(C(F)(F)CC6CC6)nc5C4)CC3)cccc2n1
• InChI: InChI=1S/C29H36F2N4OS/c1-34-17-23-22(3-2-4-24(23)33-34)26(36)15-20-7-5-19(6-8-20)11-13-35-14-12-27-25(18-35)32-28(37-27)29(30,31)16-21-9-10-21/h2-4,17,19-21H,5-16,18H2,1H3
• InChIKey: IAAFHIJTPBFQQT-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone?

The IUPAC name of 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone (CID 147878710) is 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone?

The canonical SMILES for 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone is Cn1cc2c(C(=O)CC3CCC(CCN4CCc5sc(C(F)(F)CC6CC6)nc5C4)CC3)cccc2n1.

What is the InChIKey of 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone?

The InChIKey is IAAFHIJTPBFQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4OS/c1-34-17-23-22(3-2-4-24(23)33-34)26(36)15-20-7-5-19(6-8-20)11-13-35-14-12-27-25(18-35)32-28(37-27)29(30,31)16-21-9-10-21/h2-4,17,19-21H,5-16,18H2,1H3.

What are the key properties of 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone?

2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone has a molecular weight of 526.70 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(2-cyclopropyl-1,1-difluoroethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone is sourced from PubChem (CID 147878710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).