N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide

C20H15FN4O2 — CID 165156982

IUPACN-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(C#N)c3)cc2)ccc1=O
InChIInChI=1S/C20H15FN4O2/c1-25-19(26)7-6-18(24-25)20(27)23-17-4-2-13(3-5-17)8-14-9-15(12-22)11-16(21)10-14/h2-7,9-11H,8H2,1H3,(H,23,27)
InChIKeyVSXSBKKUWROYHL-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.63
Rot. Bonds4

About N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 165156982) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID165156982
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC NameN-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(C#N)c3)cc2)ccc1=O
InChIInChI=1S/C20H15FN4O2/c1-25-19(26)7-6-18(24-25)20(27)23-17-4-2-13(3-5-17)8-14-9-15(12-22)11-16(21)10-14/h2-7,9-11H,8H2,1H3,(H,23,27)
InChIKeyVSXSBKKUWROYHL-UHFFFAOYSA-N
XLogP2.63
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 165156982) is N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(C#N)c3)cc2)ccc1=O.
What is the InChIKey of N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is VSXSBKKUWROYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2/c1-25-19(26)7-6-18(24-25)20(27)23-17-4-2-13(3-5-17)8-14-9-15(12-22)11-16(21)10-14/h2-7,9-11H,8H2,1H3,(H,23,27).
What are the key properties of N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 362.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 165156982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).