2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine

C21H24F3N5O — CID 153333532

IUPAC2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESNC1C2CN(c3ccc(-c4ccc(C(F)(F)F)nc4)nn3)C(CC3CCOCC3)C12
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)17-3-1-13(10-26-17)15-2-4-18(28-27-15)29-11-14-19(20(14)25)16(29)9-12-5-7-30-8-6-12/h1-4,10,12,14,16,19-20H,5-9,11,25H2
InChIKeyICGUMXNZCPEXAN-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.14
Rot. Bonds4

About 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine

2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 153333532) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID153333532
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESNC1C2CN(c3ccc(-c4ccc(C(F)(F)F)nc4)nn3)C(CC3CCOCC3)C12
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)17-3-1-13(10-26-17)15-2-4-18(28-27-15)29-11-14-19(20(14)25)16(29)9-12-5-7-30-8-6-12/h1-4,10,12,14,16,19-20H,5-9,11,25H2
InChIKeyICGUMXNZCPEXAN-UHFFFAOYSA-N
XLogP3.14
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine (CID 153333532) is 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine is NC1C2CN(c3ccc(-c4ccc(C(F)(F)F)nc4)nn3)C(CC3CCOCC3)C12.
What is the InChIKey of 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is ICGUMXNZCPEXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c22-21(23,24)17-3-1-13(10-26-17)15-2-4-18(28-27-15)29-11-14-19(20(14)25)16(29)9-12-5-7-30-8-6-12/h1-4,10,12,14,16,19-20H,5-9,11,25H2.
What are the key properties of 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 419.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 153333532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).