2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone

C35H37F2N5O3 — CID 149356372

About 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone

2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone (PubChem CID 149356372) has the molecular formula C35H37F2N5O3 and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone
• PubChem CID: 149356372
• Molecular Formula: C35H37F2N5O3
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.29
• IUPAC Name: 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone
• SMILES: COc1cc(-c2nc(C3CCC(N4CC(F)(F)C4)CC3)n3ccnc(C)c23)ccc1CC(=O)c1cc2c(OC)cccc2n1C
• InChI: InChI=1S/C35H37F2N5O3/c1-21-33-32(39-34(42(33)15-14-38-21)22-10-12-25(13-11-22)41-19-35(36,37)20-41)24-9-8-23(31(17-24)45-4)16-29(43)28-18-26-27(40(28)2)6-5-7-30(26)44-3/h5-9,14-15,17-18,22,25H,10-13,16,19-20H2,1-4H3
• InChIKey: YHALHKUDPLGCKY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 73.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone?

The IUPAC name of 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone (CID 149356372) is 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone.

What is the SMILES notation for 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone?

The canonical SMILES for 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone is COc1cc(-c2nc(C3CCC(N4CC(F)(F)C4)CC3)n3ccnc(C)c23)ccc1CC(=O)c1cc2c(OC)cccc2n1C.

What is the InChIKey of 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone?

The InChIKey is YHALHKUDPLGCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N5O3/c1-21-33-32(39-34(42(33)15-14-38-21)22-10-12-25(13-11-22)41-19-35(36,37)20-41)24-9-8-23(31(17-24)45-4)16-29(43)28-18-26-27(40(28)2)6-5-7-30(26)44-3/h5-9,14-15,17-18,22,25H,10-13,16,19-20H2,1-4H3.

What are the key properties of 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone?

2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone has a molecular weight of 613.71 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone is sourced from PubChem (CID 149356372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).