N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide

C29H39FN6O4S — CID 91210847

About N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide

N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide (PubChem CID 91210847) has the molecular formula C29H39FN6O4S and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide
• PubChem CID: 91210847
• Molecular Formula: C29H39FN6O4S
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.27
• IUPAC Name: N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide
• SMILES: Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CC(NCS(C)(=O)=O)C3)c3cccc(F)c3)C[C@H]2C1
• InChI: InChI=1S/C29H39FN6O4S/c1-18-27(19(2)32-16-31-18)29(38)36-14-22-12-35(13-23(22)15-36)8-7-26(20-5-4-6-24(30)9-20)34-28(37)21-10-25(11-21)33-17-41(3,39)40/h4-6,9,16,21-23,25-26,33H,7-8,10-15,17H2,1-3H3,(H,34,37)/t21?,22-,23?,25?,26?/m0/s1
• InChIKey: JRJVRNWRBOWTHI-WZXUHIFXSA-N
• XLogP: 1.85
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide?

The IUPAC name of N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide (CID 91210847) is N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide?

The canonical SMILES for N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CC(NCS(C)(=O)=O)C3)c3cccc(F)c3)C[C@H]2C1.

What is the InChIKey of N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide?

The InChIKey is JRJVRNWRBOWTHI-WZXUHIFXSA-N. The full InChI is InChI=1S/C29H39FN6O4S/c1-18-27(19(2)32-16-31-18)29(38)36-14-22-12-35(13-23(22)15-36)8-7-26(20-5-4-6-24(30)9-20)34-28(37)21-10-25(11-21)33-17-41(3,39)40/h4-6,9,16,21-23,25-26,33H,7-8,10-15,17H2,1-3H3,(H,34,37)/t21?,22-,23?,25?,26?/m0/s1.

What are the key properties of N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide?

N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide has a molecular weight of 586.73 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide is sourced from PubChem (CID 91210847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).