N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide

C26H27F3N4O5 — CID 68887776

About N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide

N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 68887776) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 68887776
• Molecular Formula: C26H27F3N4O5
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.19
• IUPAC Name: N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide
• SMILES: CCCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1
• InChI: InChI=1S/C26H27F3N4O5/c1-2-4-19(31-24(36)17-6-8-18(9-7-17)38-26(27,28)29)25(37)32-12-10-20-23(32)21(34)15-33(20)22(35)13-16-5-3-11-30-14-16/h3,5-9,11,14,19-20,23H,2,4,10,12-13,15H2,1H3,(H,31,36)
• InChIKey: BGAHPKVOFLPGGP-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide (CID 68887776) is N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide is CCCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1.

What is the InChIKey of N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is BGAHPKVOFLPGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-2-4-19(31-24(36)17-6-8-18(9-7-17)38-26(27,28)29)25(37)32-12-10-20-23(32)21(34)15-33(20)22(35)13-16-5-3-11-30-14-16/h3,5-9,11,14,19-20,23H,2,4,10,12-13,15H2,1H3,(H,31,36).

What are the key properties of N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide?

N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 532.52 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 68887776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).