2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide

C20H17F3N4O3 — CID 134481240

IUPAC2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide
SMILESCOc1cccc(-c2ccc(=O)n(C(C)C(=O)Nc3cncc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C20H17F3N4O3/c1-12(19(29)25-15-9-14(10-24-11-15)20(21,22)23)27-18(28)7-6-17(26-27)13-4-3-5-16(8-13)30-2/h3-12H,1-2H3,(H,25,29)
InChIKeyQNFJJJFDCNHGSX-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.53
Rot. Bonds5

About 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide

2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide (PubChem CID 134481240) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide
PubChem CID134481240
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide
SMILESCOc1cccc(-c2ccc(=O)n(C(C)C(=O)Nc3cncc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C20H17F3N4O3/c1-12(19(29)25-15-9-14(10-24-11-15)20(21,22)23)27-18(28)7-6-17(26-27)13-4-3-5-16(8-13)30-2/h3-12H,1-2H3,(H,25,29)
InChIKeyQNFJJJFDCNHGSX-UHFFFAOYSA-N
XLogP3.53
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide?
The IUPAC name of 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide (CID 134481240) is 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide is COc1cccc(-c2ccc(=O)n(C(C)C(=O)Nc3cncc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide?
The InChIKey is QNFJJJFDCNHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12(19(29)25-15-9-14(10-24-11-15)20(21,22)23)27-18(28)7-6-17(26-27)13-4-3-5-16(8-13)30-2/h3-12H,1-2H3,(H,25,29).
What are the key properties of 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide?
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide has a molecular weight of 418.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 134481240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).