N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C20H18F3N3O2S — CID 55395307

IUPACN,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C20H18F3N3O2S/c1-12-7-8-29-17(12)11-25(3)19(28)18-16(27)9-13(2)26(24-18)15-6-4-5-14(10-15)20(21,22)23/h4-10H,11H2,1-3H3
InChIKeyXKWOTDJVJATBFF-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.20
Rot. Bonds4

About N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 55395307) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID55395307
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C20H18F3N3O2S/c1-12-7-8-29-17(12)11-25(3)19(28)18-16(27)9-13(2)26(24-18)15-6-4-5-14(10-15)20(21,22)23/h4-10H,11H2,1-3H3
InChIKeyXKWOTDJVJATBFF-UHFFFAOYSA-N
XLogP4.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55395584
N,6-dimethyl-N-[(3-methyldiazirin-3-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 167930649
N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38226597
N-(1-aminopropan-2-yl)-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119584444
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29245705
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198752
6-methyl-4-oxo-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8900552
N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27333005
6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 43052359
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597

Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 55395307) is N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1ccsc1CN(C)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.
What is the InChIKey of N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is XKWOTDJVJATBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-12-7-8-29-17(12)11-25(3)19(28)18-16(27)9-13(2)26(24-18)15-6-4-5-14(10-15)20(21,22)23/h4-10H,11H2,1-3H3.
What are the key properties of N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55395307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).