N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide

C30H40FN5O3 — CID 140518501

About N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide

N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide (PubChem CID 140518501) has the molecular formula C30H40FN5O3 and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-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-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide
• PubChem CID: 140518501
• Molecular Formula: C30H40FN5O3
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.31
• IUPAC Name: N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide
• SMILES: Cc1nn(C2CCC2)c(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3cccc(F)c3)CC2C1
• InChI: InChI=1S/C30H40FN5O3/c1-19-28(20(2)36(33-19)26-7-4-8-26)30(38)35-16-23-14-34(15-24(23)17-35)11-9-27(21-5-3-6-25(31)13-21)32-29(37)22-10-12-39-18-22/h3,5-6,13,22-24,26-27H,4,7-12,14-18H2,1-2H3,(H,32,37)/t22?,23?,24?,27-/m0/s1
• InChIKey: NLOLINTZMUHPKA-LFTRXOAISA-N
• XLogP: 3.65
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-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-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide (CID 140518501) is N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-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-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-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-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide is Cc1nn(C2CCC2)c(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3cccc(F)c3)CC2C1.

What is the InChIKey of N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide?

The InChIKey is NLOLINTZMUHPKA-LFTRXOAISA-N. The full InChI is InChI=1S/C30H40FN5O3/c1-19-28(20(2)36(33-19)26-7-4-8-26)30(38)35-16-23-14-34(15-24(23)17-35)11-9-27(21-5-3-6-25(31)13-21)32-29(37)22-10-12-39-18-22/h3,5-6,13,22-24,26-27H,4,7-12,14-18H2,1-2H3,(H,32,37)/t22?,23?,24?,27-/m0/s1.

What are the key properties of N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide?

N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-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 537.68 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[5-(1-cyclobutyl-3,5-dimethylpyrazole-4-carbonyl)-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 140518501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).