4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide

C31H40F2N4O3 — CID 140518550

About 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide (PubChem CID 140518550) has the molecular formula C31H40F2N4O3 and a molecular weight of 554.68 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide
• PubChem CID: 140518550
• Molecular Formula: C31H40F2N4O3
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.31
• IUPAC Name: 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide
• SMILES: Cc1cc(=O)n(C)c(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)CC2C1
• InChI: InChI=1S/C31H40F2N4O3/c1-20-15-27(38)35(3)21(2)28(20)30(40)37-18-24-16-36(17-25(24)19-37)14-11-26(22-7-5-4-6-8-22)34-29(39)23-9-12-31(32,33)13-10-23/h4-8,15,23-26H,9-14,16-19H2,1-3H3,(H,34,39)/t24?,25?,26-/m0/s1
• InChIKey: YYCPABLDDOHSQH-WNMGUVTHSA-N
• XLogP: 4.08
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide?

The IUPAC name of 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide (CID 140518550) is 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide is Cc1cc(=O)n(C)c(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)CC2C1.

What is the InChIKey of 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide?

The InChIKey is YYCPABLDDOHSQH-WNMGUVTHSA-N. The full InChI is InChI=1S/C31H40F2N4O3/c1-20-15-27(38)35(3)21(2)28(20)30(40)37-18-24-16-36(17-25(24)19-37)14-11-26(22-7-5-4-6-8-22)34-29(39)23-9-12-31(32,33)13-10-23/h4-8,15,23-26H,9-14,16-19H2,1-3H3,(H,34,39)/t24?,25?,26-/m0/s1.

What are the key properties of 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide?

4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide has a molecular weight of 554.68 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140518550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).