1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C23H27F3N6O4 — CID 126720669

About 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 126720669) has the molecular formula C23H27F3N6O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
• PubChem CID: 126720669
• Molecular Formula: C23H27F3N6O4
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.20
• IUPAC Name: 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
• SMILES: COC12CN(C(=O)CCc3ccc(OC(F)(F)F)cc3)CC1CN(C(=O)N1CCc3n[nH]nc3C1)C2
• InChI: InChI=1S/C23H27F3N6O4/c1-35-22-13-31(20(33)7-4-15-2-5-17(6-3-15)36-23(24,25)26)10-16(22)11-32(14-22)21(34)30-9-8-18-19(12-30)28-29-27-18/h2-3,5-6,16H,4,7-14H2,1H3,(H,27,28,29)
• InChIKey: MWICKWBMQQBLCA-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 103.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?

The IUPAC name of 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 126720669) is 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

What is the SMILES notation for 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?

The canonical SMILES for 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is COC12CN(C(=O)CCc3ccc(OC(F)(F)F)cc3)CC1CN(C(=O)N1CCc3n[nH]nc3C1)C2.

What is the InChIKey of 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?

The InChIKey is MWICKWBMQQBLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4/c1-35-22-13-31(20(33)7-4-15-2-5-17(6-3-15)36-23(24,25)26)10-16(22)11-32(14-22)21(34)30-9-8-18-19(12-30)28-29-27-18/h2-3,5-6,16H,4,7-14H2,1H3,(H,27,28,29).

What are the key properties of 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?

1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 508.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3a-methoxy-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 126720669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).