N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide

C32H38F4N6O3 — CID 162583469

About N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide

N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide (PubChem CID 162583469) has the molecular formula C32H38F4N6O3 and a molecular weight of 630.69 g/mol. Its IUPAC name is N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide
• PubChem CID: 162583469
• Molecular Formula: C32H38F4N6O3
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.29
• IUPAC Name: N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide
• SMILES: CC(N)=C(C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3cccc(F)c3)CC2C1)/C(C)=N/c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C32H38F4N6O3/c1-19(37)29(20(2)39-28-7-6-25(13-38-28)32(34,35)36)31(44)42-16-23-14-41(15-24(23)17-42)10-8-27(21-4-3-5-26(33)12-21)40-30(43)22-9-11-45-18-22/h3-7,12-13,22-24,27H,8-11,14-18,37H2,1-2H3,(H,40,43)/b29-19?,39-20+/t22?,23?,24?,27-/m0/s1
• InChIKey: KVPWQGDYHUDLOC-OGWNNYGXSA-N
• XLogP: 4.24
• TPSA: 113.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide?

The IUPAC name of N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide (CID 162583469) is N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide.

What is the SMILES notation for N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide?

The canonical SMILES for N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide is CC(N)=C(C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3cccc(F)c3)CC2C1)/C(C)=N/c1ccc(C(F)(F)F)cn1.

What is the InChIKey of N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide?

The InChIKey is KVPWQGDYHUDLOC-OGWNNYGXSA-N. The full InChI is InChI=1S/C32H38F4N6O3/c1-19(37)29(20(2)39-28-7-6-25(13-38-28)32(34,35)36)31(44)42-16-23-14-41(15-24(23)17-42)10-8-27(21-4-3-5-26(33)12-21)40-30(43)22-9-11-45-18-22/h3-7,12-13,22-24,27H,8-11,14-18,37H2,1-2H3,(H,40,43)/b29-19?,39-20+/t22?,23?,24?,27-/m0/s1.

What are the key properties of N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide?

N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide has a molecular weight of 630.69 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[5-[3-amino-2-[C-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]but-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide is sourced from PubChem (CID 162583469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).