(1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine

C21H26F2N4 — CID 139371184

IUPAC(1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCC(C)(C)CCN1C[C@@H]2C(Nc3ccc(-c4cc(F)ccc4F)nn3)[C@@H]2C1
InChIInChI=1S/C21H26F2N4/c1-21(2,3)8-9-27-11-15-16(12-27)20(15)24-19-7-6-18(25-26-19)14-10-13(22)4-5-17(14)23/h4-7,10,15-16,20H,8-9,11-12H2,1-3H3,(H,24,26)/t15-,16+,20?
InChIKeyDTINNFOQJBRXFN-NYTJIUQPSA-N
MW372.46 g/mol
LogP4.20
Rot. Bonds5

About (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine

(1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 139371184) has the molecular formula C21H26F2N4 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID139371184
Molecular FormulaC21H26F2N4
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCC(C)(C)CCN1C[C@@H]2C(Nc3ccc(-c4cc(F)ccc4F)nn3)[C@@H]2C1
InChIInChI=1S/C21H26F2N4/c1-21(2,3)8-9-27-11-15-16(12-27)20(15)24-19-7-6-18(25-26-19)14-10-13(22)4-5-17(14)23/h4-7,10,15-16,20H,8-9,11-12H2,1-3H3,(H,24,26)/t15-,16+,20?
InChIKeyDTINNFOQJBRXFN-NYTJIUQPSA-N
XLogP4.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 139371184) is (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine is CC(C)(C)CCN1C[C@@H]2C(Nc3ccc(-c4cc(F)ccc4F)nn3)[C@@H]2C1.
What is the InChIKey of (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is DTINNFOQJBRXFN-NYTJIUQPSA-N. The full InChI is InChI=1S/C21H26F2N4/c1-21(2,3)8-9-27-11-15-16(12-27)20(15)24-19-7-6-18(25-26-19)14-10-13(22)4-5-17(14)23/h4-7,10,15-16,20H,8-9,11-12H2,1-3H3,(H,24,26)/t15-,16+,20?.
What are the key properties of (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine?
(1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 372.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 139371184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).