(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid

C23H29FN4O3 — CID 171708097

About (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid

(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid (PubChem CID 171708097) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid.

Molecular Properties

• Compound Name: (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
• PubChem CID: 171708097
• Molecular Formula: C23H29FN4O3
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.22
• IUPAC Name: (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
• SMILES: Cc1ccc(CN2C[C@@H]3CN(C(=O)N(C)C)[C@@H](c4cccc(F)c4)[C@@H]3C2)cn1.O=CO
• InChI: InChI=1S/C22H27FN4O.CH2O2/c1-15-7-8-16(10-24-15)11-26-12-18-13-27(22(28)25(2)3)21(20(18)14-26)17-5-4-6-19(23)9-17;2-1-3/h4-10,18,20-21H,11-14H2,1-3H3;1H,(H,2,3)/t18-,20-,21+;/m1./s1
• InChIKey: YMDGUSBSJYOSRN-CAQXQSSJSA-N
• XLogP: 3.02
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid?

The IUPAC name of (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid (CID 171708097) is (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid.

What is the SMILES notation for (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid?

The canonical SMILES for (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid is Cc1ccc(CN2C[C@@H]3CN(C(=O)N(C)C)[C@@H](c4cccc(F)c4)[C@@H]3C2)cn1.O=CO.

What is the InChIKey of (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid?

The InChIKey is YMDGUSBSJYOSRN-CAQXQSSJSA-N. The full InChI is InChI=1S/C22H27FN4O.CH2O2/c1-15-7-8-16(10-24-15)11-26-12-18-13-27(22(28)25(2)3)21(20(18)14-26)17-5-4-6-19(23)9-17;2-1-3/h4-10,18,20-21H,11-14H2,1-3H3;1H,(H,2,3)/t18-,20-,21+;/m1./s1.

What are the key properties of (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid?

(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid has a molecular weight of 428.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid is sourced from PubChem (CID 171708097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).