methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C26H33FN4O5 — CID 170343007

About methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate

methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 170343007) has the molecular formula C26H33FN4O5 and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 170343007
• Molecular Formula: C26H33FN4O5
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CO)C1
• InChI: InChI=1S/C26H33FN4O5/c1-26(2)16-31(22(33)14-29-9-10-30(25(35)36-4)13-20(29)15-32)21-12-18(24(34)28(3)23(21)26)11-17-5-7-19(27)8-6-17/h5-8,12,20,32H,9-11,13-16H2,1-4H3/t20-/m1/s1
• InChIKey: ZENFDPQAAZIYSS-HXUWFJFHSA-N
• XLogP: 1.48
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The IUPAC name of methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 170343007) is methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The canonical SMILES for methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate is COC(=O)N1CCN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CO)C1.

What is the InChIKey of methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is ZENFDPQAAZIYSS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33FN4O5/c1-26(2)16-31(22(33)14-29-9-10-30(25(35)36-4)13-20(29)15-32)21-12-18(24(34)28(3)23(21)26)11-17-5-7-19(27)8-6-17/h5-8,12,20,32H,9-11,13-16H2,1-4H3/t20-/m1/s1.

What are the key properties of methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 500.57 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170343007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).