(2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone

C17H21F5N4O — CID 138007604

IUPAC(2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone
SMILESO=C(C1CCC1(F)F)N1CCCCCC(Nc2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C17H21F5N4O/c18-16(19)8-7-12(16)15(27)26-9-3-1-2-4-11(10-26)23-14-6-5-13(24-25-14)17(20,21)22/h5-6,11-12H,1-4,7-10H2,(H,23,25)
InChIKeyPBDGPXRCYXUWET-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.72
Rot. Bonds3

About (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone

(2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone (PubChem CID 138007604) has the molecular formula C17H21F5N4O and a molecular weight of 392.37 g/mol. Its IUPAC name is (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone.

Molecular Properties

Compound Name(2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone
PubChem CID138007604
Molecular FormulaC17H21F5N4O
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Name(2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone
SMILESO=C(C1CCC1(F)F)N1CCCCCC(Nc2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C17H21F5N4O/c18-16(19)8-7-12(16)15(27)26-9-3-1-2-4-11(10-26)23-14-6-5-13(24-25-14)17(20,21)22/h5-6,11-12H,1-4,7-10H2,(H,23,25)
InChIKeyPBDGPXRCYXUWET-UHFFFAOYSA-N
XLogP3.72
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone?
The IUPAC name of (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone (CID 138007604) is (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone.
What is the SMILES notation for (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone?
The canonical SMILES for (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone is O=C(C1CCC1(F)F)N1CCCCCC(Nc2ccc(C(F)(F)F)nn2)C1.
What is the InChIKey of (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone?
The InChIKey is PBDGPXRCYXUWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5N4O/c18-16(19)8-7-12(16)15(27)26-9-3-1-2-4-11(10-26)23-14-6-5-13(24-25-14)17(20,21)22/h5-6,11-12H,1-4,7-10H2,(H,23,25).
What are the key properties of (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone?
(2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone has a molecular weight of 392.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclobutyl)-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]azocan-1-yl]methanone is sourced from PubChem (CID 138007604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).