(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

C23H25F3N6O — CID 156526727

IUPAC(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3cnc(N4C5CCC4COC5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O/c1-12-16(4-3-5-19(12)23(24,25)26)21(27)29-22-17-8-20(28-9-18(17)13(2)30-31-22)32-14-6-7-15(32)11-33-10-14/h3-5,8-9,14-15,21H,6-7,10-11,27H2,1-2H3,(H,29,31)/t14?,15?,21-/m0/s1
InChIKeyFJNNGTMXDADTLB-XFMWISLNSA-N
MW458.49 g/mol
LogP4.10
Rot. Bonds4

About (1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156526727) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is (1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
PubChem CID156526727
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3cnc(N4C5CCC4COC5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O/c1-12-16(4-3-5-19(12)23(24,25)26)21(27)29-22-17-8-20(28-9-18(17)13(2)30-31-22)32-14-6-7-15(32)11-33-10-14/h3-5,8-9,14-15,21H,6-7,10-11,27H2,1-2H3,(H,29,31)/t14?,15?,21-/m0/s1
InChIKeyFJNNGTMXDADTLB-XFMWISLNSA-N
XLogP4.10
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.10
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-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (CID 156526727) is (1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is Cc1c([C@@H](N)Nc2nnc(C)c3cnc(N4C5CCC4COC5)cc23)cccc1C(F)(F)F.
What is the InChIKey of (1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is FJNNGTMXDADTLB-XFMWISLNSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-12-16(4-3-5-19(12)23(24,25)26)21(27)29-22-17-8-20(28-9-18(17)13(2)30-31-22)32-14-6-7-15(32)11-33-10-14/h3-5,8-9,14-15,21H,6-7,10-11,27H2,1-2H3,(H,29,31)/t14?,15?,21-/m0/s1.
What are the key properties of (1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 458.49 g/mol, XLogP of 4.10, 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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156526727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).