N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide

C28H25FN4O3 — CID 46688011

IUPACN-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)nn1-c1ccccc1F
InChIInChI=1S/C28H25FN4O3/c1-18-16-25(34)26(31-33(18)24-15-8-7-14-23(24)29)28(36)32(3)19(2)21-12-9-13-22(17-21)30-27(35)20-10-5-4-6-11-20/h4-17,19H,1-3H3,(H,30,35)
InChIKeyPTWKQLMOXHXIGH-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.77
Rot. Bonds6

About N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide

N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide (PubChem CID 46688011) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
PubChem CID46688011
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)nn1-c1ccccc1F
InChIInChI=1S/C28H25FN4O3/c1-18-16-25(34)26(31-33(18)24-15-8-7-14-23(24)29)28(36)32(3)19(2)21-12-9-13-22(17-21)30-27(35)20-10-5-4-6-11-20/h4-17,19H,1-3H3,(H,30,35)
InChIKeyPTWKQLMOXHXIGH-UHFFFAOYSA-N
XLogP4.77
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 71847040
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 31870185
N-[2-(3-fluoroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 27794933
N-[4-(dimethylamino)phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 92517374
4-benzamido-N-[1-(3-benzamidophenyl)ethyl]-N-methylbenzamide
CID 46537045
N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 18147874
1-(2-fluorophenyl)-6-methyl-N-(3-methylbutyl)-4-oxopyridazine-3-carboxamide
CID 26689309
1-(2-fluorophenyl)-N-[3-(methoxymethyl)phenyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 32638790
N-[1-(3-benzamidophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 46514714
1-(2-fluorophenyl)-6-methyl-N-[2-(methylamino)propyl]-4-oxopyridazine-3-carboxamide
CID 120827965
N-[(3-carbamoylphenyl)methyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 32637022
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2-phenylsulfanylethyl)pyridazine-3-carboxamide
CID 8529544

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide (CID 46688011) is N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)nn1-c1ccccc1F.
What is the InChIKey of N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The InChIKey is PTWKQLMOXHXIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-18-16-25(34)26(31-33(18)24-15-8-7-14-23(24)29)28(36)32(3)19(2)21-12-9-13-22(17-21)30-27(35)20-10-5-4-6-11-20/h4-17,19H,1-3H3,(H,30,35).
What are the key properties of N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 46688011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).