(1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine

C22H22F4N6O — CID 156527163

IUPAC(1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cc(F)cc1C(F)(F)F
InChIInChI=1S/C22H22F4N6O/c1-10-15(3-12(23)4-18(10)22(24,25)26)20(27)29-21-16-6-19(28-7-17(16)11(2)30-31-21)32-8-13-5-14(9-32)33-13/h3-4,6-7,13-14,20H,5,8-9,27H2,1-2H3,(H,29,31)/t13?,14?,20-/m0/s1
InChIKeyKNMLDHNFCAGQIT-DHRDCHLVSA-N
MW462.45 g/mol
LogP3.85
Rot. Bonds4

About (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine

(1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine (PubChem CID 156527163) has the molecular formula C22H22F4N6O and a molecular weight of 462.45 g/mol. Its IUPAC name is (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine.

Molecular Properties

Compound Name(1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine
PubChem CID156527163
Molecular FormulaC22H22F4N6O
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Name(1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cc(F)cc1C(F)(F)F
InChIInChI=1S/C22H22F4N6O/c1-10-15(3-12(23)4-18(10)22(24,25)26)20(27)29-21-16-6-19(28-7-17(16)11(2)30-31-21)32-8-13-5-14(9-32)33-13/h3-4,6-7,13-14,20H,5,8-9,27H2,1-2H3,(H,29,31)/t13?,14?,20-/m0/s1
InChIKeyKNMLDHNFCAGQIT-DHRDCHLVSA-N
XLogP3.85
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine?
The IUPAC name of (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine (CID 156527163) is (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine.
What is the SMILES notation for (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine?
The canonical SMILES for (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine is Cc1c([C@@H](N)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cc(F)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine?
The InChIKey is KNMLDHNFCAGQIT-DHRDCHLVSA-N. The full InChI is InChI=1S/C22H22F4N6O/c1-10-15(3-12(23)4-18(10)22(24,25)26)20(27)29-21-16-6-19(28-7-17(16)11(2)30-31-21)32-8-13-5-14(9-32)33-13/h3-4,6-7,13-14,20H,5,8-9,27H2,1-2H3,(H,29,31)/t13?,14?,20-/m0/s1.
What are the key properties of (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine?
(1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine has a molecular weight of 462.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine is sourced from PubChem (CID 156527163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).