(1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

C22H23F3N6O — CID 156527314

IUPAC(1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O/c1-11-15(4-3-5-18(11)22(23,24)25)20(26)28-21-16-7-19(27-8-17(16)12(2)29-30-21)31-9-13-6-14(10-31)32-13/h3-5,7-8,13-14,20H,6,9-10,26H2,1-2H3,(H,28,30)/t13?,14?,20-/m0/s1
InChIKeyUJQXQKWBXOJGLH-DHRDCHLVSA-N
MW444.46 g/mol
LogP3.71
Rot. Bonds4

About (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156527314) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
PubChem CID156527314
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name(1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O/c1-11-15(4-3-5-18(11)22(23,24)25)20(26)28-21-16-7-19(27-8-17(16)12(2)29-30-21)31-9-13-6-14(10-31)32-13/h3-5,7-8,13-14,20H,6,9-10,26H2,1-2H3,(H,28,30)/t13?,14?,20-/m0/s1
InChIKeyUJQXQKWBXOJGLH-DHRDCHLVSA-N
XLogP3.71
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (CID 156527314) is (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is Cc1c([C@@H](N)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cccc1C(F)(F)F.
What is the InChIKey of (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is UJQXQKWBXOJGLH-DHRDCHLVSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-11-15(4-3-5-18(11)22(23,24)25)20(26)28-21-16-7-19(27-8-17(16)12(2)29-30-21)31-9-13-6-14(10-31)32-13/h3-5,7-8,13-14,20H,6,9-10,26H2,1-2H3,(H,28,30)/t13?,14?,20-/m0/s1.
What are the key properties of (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 444.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156527314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).