3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one

C24H33F3N6O3 — CID 166650162

About 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one

3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one (PubChem CID 166650162) has the molecular formula C24H33F3N6O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
• PubChem CID: 166650162
• Molecular Formula: C24H33F3N6O3
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.26
• IUPAC Name: 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
• SMILES: COCC(=O)N1Cc2[nH]nc(C(C)CC3Cc4[nH]nc(C(C)C)c4CN(C(=O)CC(F)(F)F)C3)c2C1
• InChI: InChI=1S/C24H33F3N6O3/c1-13(2)22-16-9-32(20(34)7-24(25,26)27)8-15(6-18(16)28-30-22)5-14(3)23-17-10-33(21(35)12-36-4)11-19(17)29-31-23/h13-15H,5-12H2,1-4H3,(H,28,30)(H,29,31)
• InChIKey: PVCLNRHWEQRMSE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one (CID 166650162) is 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one is COCC(=O)N1Cc2[nH]nc(C(C)CC3Cc4[nH]nc(C(C)C)c4CN(C(=O)CC(F)(F)F)C3)c2C1.

What is the InChIKey of 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

The InChIKey is PVCLNRHWEQRMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N6O3/c1-13(2)22-16-9-32(20(34)7-24(25,26)27)8-15(6-18(16)28-30-22)5-14(3)23-17-10-33(21(35)12-36-4)11-19(17)29-31-23/h13-15H,5-12H2,1-4H3,(H,28,30)(H,29,31).

What are the key properties of 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?

3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one has a molecular weight of 510.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[7-[2-[5-(2-methoxyacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one is sourced from PubChem (CID 166650162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).