N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine

C21H24F2N4O — CID 139371059

IUPACN-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESFc1cccc(-c2ccc(NC3C4CN(CC5CCOCC5)CC43)nn2)c1F
InChIInChI=1S/C21H24F2N4O/c22-17-3-1-2-14(20(17)23)18-4-5-19(26-25-18)24-21-15-11-27(12-16(15)21)10-13-6-8-28-9-7-13/h1-5,13,15-16,21H,6-12H2,(H,24,26)
InChIKeyMLDIEIATPLTZJH-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.19
Rot. Bonds5

About N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine

N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 139371059) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound NameN-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID139371059
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC NameN-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESFc1cccc(-c2ccc(NC3C4CN(CC5CCOCC5)CC43)nn2)c1F
InChIInChI=1S/C21H24F2N4O/c22-17-3-1-2-14(20(17)23)18-4-5-19(26-25-18)24-21-15-11-27(12-16(15)21)10-13-6-8-28-9-7-13/h1-5,13,15-16,21H,6-12H2,(H,24,26)
InChIKeyMLDIEIATPLTZJH-UHFFFAOYSA-N
XLogP3.19
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 164557763
4-[6-[[(3aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-3-fluorobenzamide
CID 165403968
2-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
CID 142563557
(3aR,6aS)-N-[6-(5-fluoro-2-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578406
N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 175791534
(3aR,6aS)-N-[6-(2-fluoro-3-isocyanophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795249
(3aR,6aS)-N-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 142563520
N-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 162451720
(1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 139371184
(3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578957
N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578682
(3aS,6aS)-N-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168861345

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 139371059) is N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine is Fc1cccc(-c2ccc(NC3C4CN(CC5CCOCC5)CC43)nn2)c1F.
What is the InChIKey of N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is MLDIEIATPLTZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O/c22-17-3-1-2-14(20(17)23)18-4-5-19(26-25-18)24-21-15-11-27(12-16(15)21)10-13-6-8-28-9-7-13/h1-5,13,15-16,21H,6-12H2,(H,24,26).
What are the key properties of N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine?
N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 386.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-difluorophenyl)pyridazin-3-yl]-3-(oxan-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 139371059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).