2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone

C27H34F2N4O2S — CID 159049893

About 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone

2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone (PubChem CID 159049893) has the molecular formula C27H34F2N4O2S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone
• PubChem CID: 159049893
• Molecular Formula: C27H34F2N4O2S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.24
• IUPAC Name: 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone
• SMILES: Cc1[nH]nc2c(C(=O)CC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)cccc12
• InChI: InChI=1S/C27H34F2N4O2S/c1-17-20-4-3-5-21(25(20)32-31-17)23(34)14-19-8-6-18(7-9-19)10-12-33-13-11-24-22(15-33)30-26(36-24)35-16-27(2,28)29/h3-5,18-19H,6-16H2,1-2H3,(H,31,32)
• InChIKey: JXDCFXGWPRZIAE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone (CID 159049893) is 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone.

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

The canonical SMILES for 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone is Cc1[nH]nc2c(C(=O)CC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)cccc12.

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

The InChIKey is JXDCFXGWPRZIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O2S/c1-17-20-4-3-5-21(25(20)32-31-17)23(34)14-19-8-6-18(7-9-19)10-12-33-13-11-24-22(15-33)30-26(36-24)35-16-27(2,28)29/h3-5,18-19H,6-16H2,1-2H3,(H,31,32).

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

2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone has a molecular weight of 516.66 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(3-methyl-2H-indazol-7-yl)ethanone is sourced from PubChem (CID 159049893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).