1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one

C29H37F2N5O2 — CID 123414713

About 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one

1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 123414713) has the molecular formula C29H37F2N5O2 and a molecular weight of 525.64 g/mol. Its IUPAC name is 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
• PubChem CID: 123414713
• Molecular Formula: C29H37F2N5O2
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.29
• IUPAC Name: 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
• SMILES: CC1CC(=O)N(CC2CNC(C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)C1
• InChI: InChI=1S/C29H37F2N5O2/c1-18-7-26(37)35(13-18)15-23-12-32-19(2)14-34(23)16-27(38)36-17-29(3,4)28-25(36)9-20(11-33-28)8-21-5-6-22(30)10-24(21)31/h5-6,9-11,18-19,23,32H,7-8,12-17H2,1-4H3
• InChIKey: OEBUTWARZCAZIG-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?

The IUPAC name of 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one (CID 123414713) is 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one.

What is the SMILES notation for 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?

The canonical SMILES for 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one is CC1CC(=O)N(CC2CNC(C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)C1.

What is the InChIKey of 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?

The InChIKey is OEBUTWARZCAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O2/c1-18-7-26(37)35(13-18)15-23-12-32-19(2)14-34(23)16-27(38)36-17-29(3,4)28-25(36)9-20(11-33-28)8-21-5-6-22(30)10-24(21)31/h5-6,9-11,18-19,23,32H,7-8,12-17H2,1-4H3.

What are the key properties of 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?

1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 525.64 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 123414713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).