N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide

C27H28F3N5O2 — CID 57403312

About N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide

N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide (PubChem CID 57403312) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 57403312
• Molecular Formula: C27H28F3N5O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide
• SMILES: O=C(Nc1cccnn1)N1CCC2(CC1)CC(CCc1cccc(Oc3ccc(C(F)(F)F)cn3)c1)C2
• InChI: InChI=1S/C27H28F3N5O2/c28-27(29,30)21-8-9-24(31-18-21)37-22-4-1-3-19(15-22)6-7-20-16-26(17-20)10-13-35(14-11-26)25(36)33-23-5-2-12-32-34-23/h1-5,8-9,12,15,18,20H,6-7,10-11,13-14,16-17H2,(H,33,34,36)
• InChIKey: GEPKULXQEWNVDH-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide (CID 57403312) is N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide is O=C(Nc1cccnn1)N1CCC2(CC1)CC(CCc1cccc(Oc3ccc(C(F)(F)F)cn3)c1)C2.

What is the InChIKey of N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide?

The InChIKey is GEPKULXQEWNVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c28-27(29,30)21-8-9-24(31-18-21)37-22-4-1-3-19(15-22)6-7-20-16-26(17-20)10-13-35(14-11-26)25(36)33-23-5-2-12-32-34-23/h1-5,8-9,12,15,18,20H,6-7,10-11,13-14,16-17H2,(H,33,34,36).

What are the key properties of N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide?

N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-pyridazin-3-yl-2-[2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-7-azaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 57403312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).