N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C25H24F3N5O3 — CID 57394594

IUPACN-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccnn1)N1CCC2(CCC(c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)O2)CC1
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)18-6-7-22(29-16-18)35-19-4-1-3-17(15-19)20-8-9-24(36-20)10-13-33(14-11-24)23(34)31-21-5-2-12-30-32-21/h1-7,12,15-16,20H,8-11,13-14H2,(H,31,32,34)
InChIKeyWPQJLKFCYSOUIV-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.60
Rot. Bonds4

About N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 57394594) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID57394594
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC NameN-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccnn1)N1CCC2(CCC(c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)O2)CC1
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)18-6-7-22(29-16-18)35-19-4-1-3-17(15-19)20-8-9-24(36-20)10-13-33(14-11-24)23(34)31-21-5-2-12-30-32-21/h1-7,12,15-16,20H,8-11,13-14H2,(H,31,32,34)
InChIKeyWPQJLKFCYSOUIV-UHFFFAOYSA-N
XLogP5.60
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 57394594) is N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is O=C(Nc1cccnn1)N1CCC2(CCC(c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)O2)CC1.
What is the InChIKey of N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is WPQJLKFCYSOUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c26-25(27,28)18-6-7-22(29-16-18)35-19-4-1-3-17(15-19)20-8-9-24(36-20)10-13-33(14-11-24)23(34)31-21-5-2-12-30-32-21/h1-7,12,15-16,20H,8-11,13-14H2,(H,31,32,34).
What are the key properties of N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 57394594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).