5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide

C23H24FN5O3S — CID 44552733

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3ccc4nc(C(C)(C)O)cn4n3)s2)c(F)c1
InChIInChI=1S/C23H24FN5O3S/c1-22(2,31)12-5-6-13(15(24)9-12)16-10-14(20(25)30)21(33-16)27-18-7-8-19-26-17(23(3,4)32)11-29(19)28-18/h5-11,31-32H,1-4H3,(H2,25,30)(H,27,28)
InChIKeyZBNGXBQRWVZHFY-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.89
Rot. Bonds6

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide (PubChem CID 44552733) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide
PubChem CID44552733
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3ccc4nc(C(C)(C)O)cn4n3)s2)c(F)c1
InChIInChI=1S/C23H24FN5O3S/c1-22(2,31)12-5-6-13(15(24)9-12)16-10-14(20(25)30)21(33-16)27-18-7-8-19-26-17(23(3,4)32)11-29(19)28-18/h5-11,31-32H,1-4H3,(H2,25,30)(H,27,28)
InChIKeyZBNGXBQRWVZHFY-UHFFFAOYSA-N
XLogP3.89
TPSA125.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide (CID 44552733) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3ccc4nc(C(C)(C)O)cn4n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide?
The InChIKey is ZBNGXBQRWVZHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-22(2,31)12-5-6-13(15(24)9-12)16-10-14(20(25)30)21(33-16)27-18-7-8-19-26-17(23(3,4)32)11-29(19)28-18/h5-11,31-32H,1-4H3,(H2,25,30)(H,27,28).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 44552733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).