3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C18H19F5N4O — CID 176694149

IUPAC3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESC=C/C=C(\C=C)NC(=O)c1cc(C(F)(F)F)nnc1N1CCCC(F)(F)CC1
InChIInChI=1S/C18H19F5N4O/c1-3-6-12(4-2)24-16(28)13-11-14(18(21,22)23)25-26-15(13)27-9-5-7-17(19,20)8-10-27/h3-4,6,11H,1-2,5,7-10H2,(H,24,28)/b12-6+
InChIKeyIPYQGCPUYCIZEN-WUXMJOGZSA-N
MW402.37 g/mol
LogP4.11
Rot. Bonds5

About 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 176694149) has the molecular formula C18H19F5N4O and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID176694149
Molecular FormulaC18H19F5N4O
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Name3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESC=C/C=C(\C=C)NC(=O)c1cc(C(F)(F)F)nnc1N1CCCC(F)(F)CC1
InChIInChI=1S/C18H19F5N4O/c1-3-6-12(4-2)24-16(28)13-11-14(18(21,22)23)25-26-15(13)27-9-5-7-17(19,20)8-10-27/h3-4,6,11H,1-2,5,7-10H2,(H,24,28)/b12-6+
InChIKeyIPYQGCPUYCIZEN-WUXMJOGZSA-N
XLogP4.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 176694149) is 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide is C=C/C=C(\C=C)NC(=O)c1cc(C(F)(F)F)nnc1N1CCCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is IPYQGCPUYCIZEN-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H19F5N4O/c1-3-6-12(4-2)24-16(28)13-11-14(18(21,22)23)25-26-15(13)27-9-5-7-17(19,20)8-10-27/h3-4,6,11H,1-2,5,7-10H2,(H,24,28)/b12-6+.
What are the key properties of 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 402.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 176694149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).