N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide

C23H24F3N5O3 — CID 67070143

IUPACN-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide
SMILESCOc1c(NC(=O)c2ccc(NCC(F)(F)F)nn2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H24F3N5O3/c1-22(2,3)15-10-13(14-6-5-9-27-20(14)32)11-17(19(15)34-4)29-21(33)16-7-8-18(31-30-16)28-12-23(24,25)26/h5-11H,12H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)
InChIKeyBNBNCWGDEMBVRD-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.36
Rot. Bonds6

About N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide

N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide (PubChem CID 67070143) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide
PubChem CID67070143
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide
SMILESCOc1c(NC(=O)c2ccc(NCC(F)(F)F)nn2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H24F3N5O3/c1-22(2,3)15-10-13(14-6-5-9-27-20(14)32)11-17(19(15)34-4)29-21(33)16-7-8-18(31-30-16)28-12-23(24,25)26/h5-11H,12H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)
InChIKeyBNBNCWGDEMBVRD-UHFFFAOYSA-N
XLogP4.36
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide?
The IUPAC name of N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide (CID 67070143) is N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide?
The canonical SMILES for N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide is COc1c(NC(=O)c2ccc(NCC(F)(F)F)nn2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide?
The InChIKey is BNBNCWGDEMBVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-22(2,3)15-10-13(14-6-5-9-27-20(14)32)11-17(19(15)34-4)29-21(33)16-7-8-18(31-30-16)28-12-23(24,25)26/h5-11H,12H2,1-4H3,(H,27,32)(H,28,31)(H,29,33).
What are the key properties of N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide?
N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-6-(2,2,2-trifluoroethylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 67070143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).