8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C24H24FN5O — CID 169123060

About 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 169123060) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 169123060
• Molecular Formula: C24H24FN5O
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.20
• IUPAC Name: 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: C[C@H]1[C@@H]2CN(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@@H]2CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H24FN5O/c1-15-20-14-30(13-17(20)12-29(15)11-16-3-5-18(25)6-4-16)22-9-23(31)28(2)21-8-7-19(10-26)27-24(21)22/h3-9,15,17,20H,11-14H2,1-2H3/t15-,17-,20-/m0/s1
• InChIKey: RXRVAAHJDNHWQF-KNBMTAEXSA-N
• XLogP: 2.90
• TPSA: 65.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 169123060) is 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@H]1[C@@H]2CN(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@@H]2CN1Cc1ccc(F)cc1.

What is the InChIKey of 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is RXRVAAHJDNHWQF-KNBMTAEXSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-15-20-14-30(13-17(20)12-29(15)11-16-3-5-18(25)6-4-16)22-9-23(31)28(2)21-8-7-19(10-26)27-24(21)22/h3-9,15,17,20H,11-14H2,1-2H3/t15-,17-,20-/m0/s1.

What are the key properties of 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 417.49 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 169123060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).