5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide

C20H21F3N4OS — CID 122691524

IUPAC5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(C(C)(C)C(F)(F)F)cc3)c(N)c2c1C
InChIInChI=1S/C20H21F3N4OS/c1-10-11(2)26-27-18-14(10)15(24)16(29-18)17(28)25-9-12-5-7-13(8-6-12)19(3,4)20(21,22)23/h5-8H,9,24H2,1-4H3,(H,25,28)
InChIKeyRWGUOAHBUWYVSN-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.66
Rot. Bonds4

About 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide

5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 122691524) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide
PubChem CID122691524
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(C(C)(C)C(F)(F)F)cc3)c(N)c2c1C
InChIInChI=1S/C20H21F3N4OS/c1-10-11(2)26-27-18-14(10)15(24)16(29-18)17(28)25-9-12-5-7-13(8-6-12)19(3,4)20(21,22)23/h5-8H,9,24H2,1-4H3,(H,25,28)
InChIKeyRWGUOAHBUWYVSN-UHFFFAOYSA-N
XLogP4.66
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691528
5-amino-N-[[4-fluoro-3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 158177549
5-amino-N-(2H-benzimidazol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691459
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 115366292
5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691471
5-amino-N-(5-hydroxypentyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 107323862
5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide
CID 123886378
5-amino-N',N',3,4-tetramethylthieno[2,3-c]pyridazine-6-carbohydrazide
CID 83025023
3-amino-N-benzyl-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 69232830
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-fluorophenyl)methylamino]azetidin-1-yl]methanone
CID 71735834
6-amino-N-[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 1005644
5-amino-3,4-dimethyl-N-[3-(methylsulfanylmethyl)phenyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 134502874

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide (CID 122691524) is 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NCc3ccc(C(C)(C)C(F)(F)F)cc3)c(N)c2c1C.
What is the InChIKey of 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is RWGUOAHBUWYVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c1-10-11(2)26-27-18-14(10)15(24)16(29-18)17(28)25-9-12-5-7-13(8-6-12)19(3,4)20(21,22)23/h5-8H,9,24H2,1-4H3,(H,25,28).
What are the key properties of 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide?
5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 122691524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).