methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate

C27H30F2N4O4 — CID 69473298

About methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate

methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 69473298) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
• PubChem CID: 69473298
• Molecular Formula: C27H30F2N4O4
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
• SMILES: COC(=O)c1cc2c(CN3CCC(O)(CN4CCCC4=O)CC3)cn(Cc3ccc(F)cc3F)c2cn1
• InChI: InChI=1S/C27H30F2N4O4/c1-37-26(35)23-12-21-19(14-31-9-6-27(36,7-10-31)17-32-8-2-3-25(32)34)16-33(24(21)13-30-23)15-18-4-5-20(28)11-22(18)29/h4-5,11-13,16,36H,2-3,6-10,14-15,17H2,1H3
• InChIKey: HXBAQRFBEXYGGA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?

The IUPAC name of methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate (CID 69473298) is methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate.

What is the SMILES notation for methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?

The canonical SMILES for methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate is COC(=O)c1cc2c(CN3CCC(O)(CN4CCCC4=O)CC3)cn(Cc3ccc(F)cc3F)c2cn1.

What is the InChIKey of methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?

The InChIKey is HXBAQRFBEXYGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c1-37-26(35)23-12-21-19(14-31-9-6-27(36,7-10-31)17-32-8-2-3-25(32)34)16-33(24(21)13-30-23)15-18-4-5-20(28)11-22(18)29/h4-5,11-13,16,36H,2-3,6-10,14-15,17H2,1H3.

What are the key properties of methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?

methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 69473298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).