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

C25H27F3N4O5S — CID 68887527

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

N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 68887527) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 68887527
• Molecular Formula: C25H27F3N4O5S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide
• SMILES: CCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1
• InChI: InChI=1S/C25H27F3N4O5S/c1-2-4-19(30-23(34)17-6-8-18(9-7-17)25(26,27)28)24(35)31-12-10-20-22(31)21(33)14-32(20)38(36,37)15-16-5-3-11-29-13-16/h3,5-9,11,13,19-20,22H,2,4,10,12,14-15H2,1H3,(H,30,34)
• InChIKey: BQWSCCAUYBQGNN-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 116.75 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	552.58
LogP ≤ 5	2.38
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-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide (CID 68887527) is N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide is CCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1.

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

The InChIKey is BQWSCCAUYBQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-2-4-19(30-23(34)17-6-8-18(9-7-17)25(26,27)28)24(35)31-12-10-20-22(31)21(33)14-32(20)38(36,37)15-16-5-3-11-29-13-16/h3,5-9,11,13,19-20,22H,2,4,10,12,14-15H2,1H3,(H,30,34).

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

N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 552.58 g/mol, XLogP of 2.38, 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-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 68887527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).