5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide

C21H18F2N6O2S — CID 59526402

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(-n4ccnc4)nn3)s2)c(F)c1
InChIInChI=1S/C21H18F2N6O2S/c1-21(2,31)11-7-13(22)18(14(23)8-11)15-9-12(19(24)30)20(32-15)26-16-3-4-17(28-27-16)29-6-5-25-10-29/h3-10,31H,1-2H3,(H2,24,30)(H,26,27)
InChIKeyICXCICRRMMKBLA-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.74
Rot. Bonds6

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide (PubChem CID 59526402) has the molecular formula C21H18F2N6O2S and a molecular weight of 456.48 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide
PubChem CID59526402
Molecular FormulaC21H18F2N6O2S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(-n4ccnc4)nn3)s2)c(F)c1
InChIInChI=1S/C21H18F2N6O2S/c1-21(2,31)11-7-13(22)18(14(23)8-11)15-9-12(19(24)30)20(32-15)26-16-3-4-17(28-27-16)29-6-5-25-10-29/h3-10,31H,1-2H3,(H2,24,30)(H,26,27)
InChIKeyICXCICRRMMKBLA-UHFFFAOYSA-N
XLogP3.74
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide (CID 59526402) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(-n4ccnc4)nn3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide?
The InChIKey is ICXCICRRMMKBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2S/c1-21(2,31)11-7-13(22)18(14(23)8-11)15-9-12(19(24)30)20(32-15)26-16-3-4-17(28-27-16)29-6-5-25-10-29/h3-10,31H,1-2H3,(H2,24,30)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 59526402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).