N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide

C25H33F2N7O3 — CID 122336923

About N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide

N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide (PubChem CID 122336923) has the molecular formula C25H33F2N7O3 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
• PubChem CID: 122336923
• Molecular Formula: C25H33F2N7O3
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
• SMILES: O=C(Nc1cccc(OC(F)F)c1)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1
• InChI: InChI=1S/C25H33F2N7O3/c26-24(27)37-20-4-1-3-19(17-20)28-25(35)34-14-12-33(13-15-34)23-7-6-22(29-30-23)32-10-8-31(9-11-32)18-21-5-2-16-36-21/h1,3-4,6-7,17,21,24H,2,5,8-16,18H2,(H,28,35)
• InChIKey: MQSHLWMXAGMPQO-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide?

The IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide (CID 122336923) is N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide is O=C(Nc1cccc(OC(F)F)c1)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1.

What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide?

The InChIKey is MQSHLWMXAGMPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N7O3/c26-24(27)37-20-4-1-3-19(17-20)28-25(35)34-14-12-33(13-15-34)23-7-6-22(29-30-23)32-10-8-31(9-11-32)18-21-5-2-16-36-21/h1,3-4,6-7,17,21,24H,2,5,8-16,18H2,(H,28,35).

What are the key properties of N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide?

N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 122336923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).