(1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine

C21H24F3N5O — CID 139371332

IUPAC(1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESFC(F)(F)c1ccc(-c2ccc(NC3[C@H]4CN(CC5CCOCC5)C[C@@H]34)nn2)cn1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)18-3-1-14(9-25-18)17-2-4-19(28-27-17)26-20-15-11-29(12-16(15)20)10-13-5-7-30-8-6-13/h1-4,9,13,15-16,20H,5-8,10-12H2,(H,26,28)/t15-,16+,20?
InChIKeySKHMIRDIOROQAF-NYTJIUQPSA-N
MW419.45 g/mol
LogP3.33
Rot. Bonds5

About (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine

(1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 139371332) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID139371332
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name(1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESFC(F)(F)c1ccc(-c2ccc(NC3[C@H]4CN(CC5CCOCC5)C[C@@H]34)nn2)cn1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)18-3-1-14(9-25-18)17-2-4-19(28-27-17)26-20-15-11-29(12-16(15)20)10-13-5-7-30-8-6-13/h1-4,9,13,15-16,20H,5-8,10-12H2,(H,26,28)/t15-,16+,20?
InChIKeySKHMIRDIOROQAF-NYTJIUQPSA-N
XLogP3.33
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine (CID 139371332) is (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine is FC(F)(F)c1ccc(-c2ccc(NC3[C@H]4CN(CC5CCOCC5)C[C@@H]34)nn2)cn1.
What is the InChIKey of (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is SKHMIRDIOROQAF-NYTJIUQPSA-N. The full InChI is InChI=1S/C21H24F3N5O/c22-21(23,24)18-3-1-14(9-25-18)17-2-4-19(28-27-17)26-20-15-11-29(12-16(15)20)10-13-5-7-30-8-6-13/h1-4,9,13,15-16,20H,5-8,10-12H2,(H,26,28)/t15-,16+,20?.
What are the key properties of (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
(1S,5R)-3-(oxan-4-ylmethyl)-N-[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 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(oxan-4-ylmethyl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 139371332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).