2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide

C20H17F3N4O3 — CID 121101323

IUPAC2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(OC(F)(F)F)cc1)n1nc(-c2ccncc2)ccc1=O
InChIInChI=1S/C20H17F3N4O3/c1-13(27-18(28)7-6-17(26-27)15-8-10-24-11-9-15)19(29)25-12-14-2-4-16(5-3-14)30-20(21,22)23/h2-11,13H,12H2,1H3,(H,25,29)
InChIKeyKMSHQMFOSOLFJO-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.08
Rot. Bonds6

About 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide

2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 121101323) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID121101323
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(OC(F)(F)F)cc1)n1nc(-c2ccncc2)ccc1=O
InChIInChI=1S/C20H17F3N4O3/c1-13(27-18(28)7-6-17(26-27)15-8-10-24-11-9-15)19(29)25-12-14-2-4-16(5-3-14)30-20(21,22)23/h2-11,13H,12H2,1H3,(H,25,29)
InChIKeyKMSHQMFOSOLFJO-UHFFFAOYSA-N
XLogP3.08
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101287
2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 121101067
N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propanamide
CID 121100875
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101299
N-[4-(2-acetamidoethoxy)phenyl]-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101317
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 43168090
N-(2-fluorophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101246
N-(1,3-benzothiazol-2-yl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101126
N-(oxolan-2-ylmethyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101082
2-amino-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258507
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide (CID 121101323) is 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide is CC(C(=O)NCc1ccc(OC(F)(F)F)cc1)n1nc(-c2ccncc2)ccc1=O.
What is the InChIKey of 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is KMSHQMFOSOLFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-13(27-18(28)7-6-17(26-27)15-8-10-24-11-9-15)19(29)25-12-14-2-4-16(5-3-14)30-20(21,22)23/h2-11,13H,12H2,1H3,(H,25,29).
What are the key properties of 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 418.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 121101323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).