N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide

C22H23F3N8O2 — CID 150123807

IUPACN'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide
SMILESCCOc1nnc(-c2cc(/N=C(\N)c3cnnc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C22H23F3N8O2/c1-3-35-21-18(33-4-6-34-7-5-33)10-17(30-32-21)16-9-15(12-27-13(16)2)29-20(26)14-8-19(22(23,24)25)31-28-11-14/h8-12H,3-7H2,1-2H3,(H2,26,29)
InChIKeyDZUMNLAPRHXSHV-UHFFFAOYSA-N
MW488.47 g/mol
LogP2.93
Rot. Bonds6

About N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide

N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide (PubChem CID 150123807) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide
PubChem CID150123807
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC NameN'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide
SMILESCCOc1nnc(-c2cc(/N=C(\N)c3cnnc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C22H23F3N8O2/c1-3-35-21-18(33-4-6-34-7-5-33)10-17(30-32-21)16-9-15(12-27-13(16)2)29-20(26)14-8-19(22(23,24)25)31-28-11-14/h8-12H,3-7H2,1-2H3,(H2,26,29)
InChIKeyDZUMNLAPRHXSHV-UHFFFAOYSA-N
XLogP2.93
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide?
The IUPAC name of N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide (CID 150123807) is N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide.
What is the SMILES notation for N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide?
The canonical SMILES for N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide is CCOc1nnc(-c2cc(/N=C(\N)c3cnnc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.
What is the InChIKey of N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide?
The InChIKey is DZUMNLAPRHXSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-3-35-21-18(33-4-6-34-7-5-33)10-17(30-32-21)16-9-15(12-27-13(16)2)29-20(26)14-8-19(22(23,24)25)31-28-11-14/h8-12H,3-7H2,1-2H3,(H2,26,29).
What are the key properties of N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide?
N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide has a molecular weight of 488.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboximidamide is sourced from PubChem (CID 150123807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).