[1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine

C24H23F5N4O3S — CID 168854011

About [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine

[1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine (PubChem CID 168854011) has the molecular formula C24H23F5N4O3S and a molecular weight of 542.53 g/mol. Its IUPAC name is [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine.

Molecular Properties

• Compound Name: [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine
• PubChem CID: 168854011
• Molecular Formula: C24H23F5N4O3S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.14
• IUPAC Name: [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine
• SMILES: CCS(=O)(=O)c1cc(-c2ccc(C3(CN)CC3)cc2)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)nn1
• InChI: InChI=1S/C24H23F5N4O3S/c1-2-37(34,35)19-11-16(15-3-5-17(6-4-15)22(13-30)9-10-22)12-31-21(19)18-7-8-20(33-32-18)36-14-23(25,26)24(27,28)29/h3-8,11-12H,2,9-10,13-14,30H2,1H3
• InChIKey: PRWCQPQWFRMZJY-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 108.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine?

The IUPAC name of [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine (CID 168854011) is [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine.

What is the SMILES notation for [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine?

The canonical SMILES for [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine is CCS(=O)(=O)c1cc(-c2ccc(C3(CN)CC3)cc2)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)nn1.

What is the InChIKey of [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine?

The InChIKey is PRWCQPQWFRMZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O3S/c1-2-37(34,35)19-11-16(15-3-5-17(6-4-15)22(13-30)9-10-22)12-31-21(19)18-7-8-20(33-32-18)36-14-23(25,26)24(27,28)29/h3-8,11-12H,2,9-10,13-14,30H2,1H3.

What are the key properties of [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine?

[1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine has a molecular weight of 542.53 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine is sourced from PubChem (CID 168854011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).