6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide

C13H16F3N5O — CID 134789799

IUPAC6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1
InChIInChI=1S/C13H16F3N5O/c14-13(15,16)7-21-8-1-2-9(21)6-20(5-8)11-4-3-10(12(17)22)18-19-11/h3-4,8-9H,1-2,5-7H2,(H2,17,22)
InChIKeyCEFIWFABEBOMHH-UHFFFAOYSA-N
MW315.30 g/mol
LogP0.79
Rot. Bonds3

About 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide

6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide (PubChem CID 134789799) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide
PubChem CID134789799
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC Name6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1
InChIInChI=1S/C13H16F3N5O/c14-13(15,16)7-21-8-1-2-9(21)6-20(5-8)11-4-3-10(12(17)22)18-19-11/h3-4,8-9H,1-2,5-7H2,(H2,17,22)
InChIKeyCEFIWFABEBOMHH-UHFFFAOYSA-N
XLogP0.79
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide?
The IUPAC name of 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide (CID 134789799) is 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide is NC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1.
What is the InChIKey of 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide?
The InChIKey is CEFIWFABEBOMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O/c14-13(15,16)7-21-8-1-2-9(21)6-20(5-8)11-4-3-10(12(17)22)18-19-11/h3-4,8-9H,1-2,5-7H2,(H2,17,22).
What are the key properties of 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide?
6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide has a molecular weight of 315.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 134789799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).