6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one

C29H29F2N5O2 — CID 171760555

About 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one

6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760555) has the molecular formula C29H29F2N5O2 and a molecular weight of 519.59 g/mol. Its IUPAC name is 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 171760555
• Molecular Formula: C29H29F2N5O2
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.24
• IUPAC Name: 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one
• SMILES: [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC3CN(CCCC)C3)c3nn(C)cc23)cc1F
• InChI: InChI=1S/C29H29F2N5O2/c1-3-4-10-35-13-19(14-35)38-27-8-7-20(22-15-34(2)33-28(22)27)18-11-24(30)23(25(31)12-18)16-36-17-26-21(29(36)37)6-5-9-32-26/h5-9,11-12,15,19H,3-4,10,13-14,16-17H2,1-2H3/i17D2
• InChIKey: IDZGWDZSVJAUGO-FBCWWBABSA-N
• XLogP: 4.93
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one (CID 171760555) is 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC3CN(CCCC)C3)c3nn(C)cc23)cc1F.

What is the InChIKey of 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one?

The InChIKey is IDZGWDZSVJAUGO-FBCWWBABSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-3-4-10-35-13-19(14-35)38-27-8-7-20(22-15-34(2)33-28(22)27)18-11-24(30)23(25(31)12-18)16-36-17-26-21(29(36)37)6-5-9-32-26/h5-9,11-12,15,19H,3-4,10,13-14,16-17H2,1-2H3/i17D2.

What are the key properties of 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one?

6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one has a molecular weight of 519.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).