4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide

C34H33FN4O3S — CID 177220975

About 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide

4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 177220975) has the molecular formula C34H33FN4O3S and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 177220975
• Molecular Formula: C34H33FN4O3S
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.23
• IUPAC Name: 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CC(C)Cc1nc2c(c(-c3ccc(C(=O)NC4CCc5ccccc54)s3)c1C(N)=O)C(=O)N(C)C2Cc1ccc(F)cc1
• InChI: InChI=1S/C34H33FN4O3S/c1-18(2)16-24-28(32(36)40)29(30-31(37-24)25(39(3)34(30)42)17-19-8-11-21(35)12-9-19)26-14-15-27(43-26)33(41)38-23-13-10-20-6-4-5-7-22(20)23/h4-9,11-12,14-15,18,23,25H,10,13,16-17H2,1-3H3,(H2,36,40)(H,38,41)
• InChIKey: WOFINEBYVGFXHE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide (CID 177220975) is 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)Cc1nc2c(c(-c3ccc(C(=O)NC4CCc5ccccc54)s3)c1C(N)=O)C(=O)N(C)C2Cc1ccc(F)cc1.

What is the InChIKey of 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is WOFINEBYVGFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O3S/c1-18(2)16-24-28(32(36)40)29(30-31(37-24)25(39(3)34(30)42)17-19-8-11-21(35)12-9-19)26-14-15-27(43-26)33(41)38-23-13-10-20-6-4-5-7-22(20)23/h4-9,11-12,14-15,18,23,25H,10,13,16-17H2,1-3H3,(H2,36,40)(H,38,41).

What are the key properties of 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?

4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-[(4-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 177220975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).