N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide

C33H40FN7O2 — CID 137352387

About N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide

N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide (PubChem CID 137352387) has the molecular formula C33H40FN7O2 and a molecular weight of 585.73 g/mol. Its IUPAC name is N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide
• PubChem CID: 137352387
• Molecular Formula: C33H40FN7O2
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.32
• IUPAC Name: N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide
• SMILES: CCOc1ccc(-n2nc3c(N4CC[C@H](N5CCC(N(C(=O)CC)c6ccccc6)CC5)C4)nnc(C)c3c2C)c(F)c1
• InChI: InChI=1S/C33H40FN7O2/c1-5-30(42)40(24-10-8-7-9-11-24)25-14-17-38(18-15-25)26-16-19-39(21-26)33-32-31(22(3)35-36-33)23(4)41(37-32)29-13-12-27(43-6-2)20-28(29)34/h7-13,20,25-26H,5-6,14-19,21H2,1-4H3/t26-/m0/s1
• InChIKey: QJTRGMOXDNUTJO-SANMLTNESA-N
• XLogP: 5.46
• TPSA: 79.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide?

The IUPAC name of N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide (CID 137352387) is N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide.

What is the SMILES notation for N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide?

The canonical SMILES for N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide is CCOc1ccc(-n2nc3c(N4CC[C@H](N5CCC(N(C(=O)CC)c6ccccc6)CC5)C4)nnc(C)c3c2C)c(F)c1.

What is the InChIKey of N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide?

The InChIKey is QJTRGMOXDNUTJO-SANMLTNESA-N. The full InChI is InChI=1S/C33H40FN7O2/c1-5-30(42)40(24-10-8-7-9-11-24)25-14-17-38(18-15-25)26-16-19-39(21-26)33-32-31(22(3)35-36-33)23(4)41(37-32)29-13-12-27(43-6-2)20-28(29)34/h7-13,20,25-26H,5-6,14-19,21H2,1-4H3/t26-/m0/s1.

What are the key properties of N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide?

N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 585.73 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 137352387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).