N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide

C22H22ClFN4O — CID 10070305

IUPACN-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cc(Cl)nnc2NCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H22ClFN4O/c1-22(2,3)15-6-10-17(11-7-15)26-21(29)18-12-19(23)27-28-20(18)25-13-14-4-8-16(24)9-5-14/h4-12H,13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyJKYRQZIQYKQROC-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.43
Rot. Bonds5

About N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide

N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide (PubChem CID 10070305) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide
PubChem CID10070305
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC NameN-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cc(Cl)nnc2NCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H22ClFN4O/c1-22(2,3)15-6-10-17(11-7-15)26-21(29)18-12-19(23)27-28-20(18)25-13-14-4-8-16(24)9-5-14/h4-12H,13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyJKYRQZIQYKQROC-UHFFFAOYSA-N
XLogP5.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide (CID 10070305) is N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cc(Cl)nnc2NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide?
The InChIKey is JKYRQZIQYKQROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-22(2,3)15-6-10-17(11-7-15)26-21(29)18-12-19(23)27-28-20(18)25-13-14-4-8-16(24)9-5-14/h4-12H,13H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide?
N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6-chloro-3-[(4-fluorophenyl)methylamino]pyridazine-4-carboxamide is sourced from PubChem (CID 10070305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).