5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide

C26H25F2N7O3S2 — CID 69487544

IUPAC5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide
SMILESCCN(CCN(C)C(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)s1)S(C)(=O)=O
InChIInChI=1S/C26H25F2N7O3S2/c1-4-34(40(3,37)38)15-14-33(2)24(36)22-11-10-21(39-22)20-9-12-23-30-31-25(35(23)32-20)26(27,28)18-7-8-19-17(16-18)6-5-13-29-19/h5-13,16H,4,14-15H2,1-3H3
InChIKeyMHKVYKDEQUELIS-UHFFFAOYSA-N
MW585.66 g/mol
LogP3.89
Rot. Bonds9

About 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide

5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide (PubChem CID 69487544) has the molecular formula C26H25F2N7O3S2 and a molecular weight of 585.66 g/mol. Its IUPAC name is 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide
PubChem CID69487544
Molecular FormulaC26H25F2N7O3S2
Molecular Weight585.66 g/mol
Exact Mass585.14
IUPAC Name5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide
SMILESCCN(CCN(C)C(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)s1)S(C)(=O)=O
InChIInChI=1S/C26H25F2N7O3S2/c1-4-34(40(3,37)38)15-14-33(2)24(36)22-11-10-21(39-22)20-9-12-23-30-31-25(35(23)32-20)26(27,28)18-7-8-19-17(16-18)6-5-13-29-19/h5-13,16H,4,14-15H2,1-3H3
InChIKeyMHKVYKDEQUELIS-UHFFFAOYSA-N
XLogP3.89
TPSA113.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide (CID 69487544) is 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide is CCN(CCN(C)C(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)s1)S(C)(=O)=O.
What is the InChIKey of 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is MHKVYKDEQUELIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O3S2/c1-4-34(40(3,37)38)15-14-33(2)24(36)22-11-10-21(39-22)20-9-12-23-30-31-25(35(23)32-20)26(27,28)18-7-8-19-17(16-18)6-5-13-29-19/h5-13,16H,4,14-15H2,1-3H3.
What are the key properties of 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide?
5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-[ethyl(methylsulfonyl)amino]ethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 69487544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).