N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

C21H18F3N5O — CID 135268311

IUPACN'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccc(NCCNc2nnc(Cc3ccccc3)c3occc23)nc1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)15-6-7-18(27-13-15)25-9-10-26-20-16-8-11-30-19(16)17(28-29-20)12-14-4-2-1-3-5-14/h1-8,11,13H,9-10,12H2,(H,25,27)(H,26,29)
InChIKeyIVLAOWNNMQSGNY-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.75
Rot. Bonds7

About N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (PubChem CID 135268311) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
PubChem CID135268311
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC NameN'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccc(NCCNc2nnc(Cc3ccccc3)c3occc23)nc1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)15-6-7-18(27-13-15)25-9-10-26-20-16-8-11-30-19(16)17(28-29-20)12-14-4-2-1-3-5-14/h1-8,11,13H,9-10,12H2,(H,25,27)(H,26,29)
InChIKeyIVLAOWNNMQSGNY-UHFFFAOYSA-N
XLogP4.75
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Mnk1/2-IN-5
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US11583532, Example 2.1
CID 150754482
(S)-3-(2-amino-3-phenylpropoxy)-N-ethyl-6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-2-amine
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N-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 58857589
3-(1-benzofuran-2-yl)-N-(pyridin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857759
3-(1-benzofuran-2-yl)-N-(2-pyridin-2-ylethyl)imidazo[1,2-b]pyridazin-6-amine
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(1S)-2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-(4-fluorophenyl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (CID 135268311) is N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is FC(F)(F)c1ccc(NCCNc2nnc(Cc3ccccc3)c3occc23)nc1.
What is the InChIKey of N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is IVLAOWNNMQSGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)15-6-7-18(27-13-15)25-9-10-26-20-16-8-11-30-19(16)17(28-29-20)12-14-4-2-1-3-5-14/h1-8,11,13H,9-10,12H2,(H,25,27)(H,26,29).
What are the key properties of N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 413.40 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-benzylfuro[2,3-d]pyridazin-4-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 135268311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).