N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide

C24H18F2N6O4S2 — CID 166467810

About N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide

N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide (PubChem CID 166467810) has the molecular formula C24H18F2N6O4S2 and a molecular weight of 556.58 g/mol. Its IUPAC name is N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide
• PubChem CID: 166467810
• Molecular Formula: C24H18F2N6O4S2
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.08
• IUPAC Name: N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide
• SMILES: CNc1nc2ccc(Oc3ccc(F)c(NC(=O)c4cc(S(C)(=O)=O)n(-c5ccc(F)cc5)n4)c3)nc2s1
• InChI: InChI=1S/C24H18F2N6O4S2/c1-27-24-29-17-9-10-20(30-23(17)37-24)36-15-7-8-16(26)18(11-15)28-22(33)19-12-21(38(2,34)35)32(31-19)14-5-3-13(25)4-6-14/h3-12H,1-2H3,(H,27,29)(H,28,33)
• InChIKey: UKMKLMKBKCIKIS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide?

The IUPAC name of N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide (CID 166467810) is N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide is CNc1nc2ccc(Oc3ccc(F)c(NC(=O)c4cc(S(C)(=O)=O)n(-c5ccc(F)cc5)n4)c3)nc2s1.

What is the InChIKey of N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide?

The InChIKey is UKMKLMKBKCIKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O4S2/c1-27-24-29-17-9-10-20(30-23(17)37-24)36-15-7-8-16(26)18(11-15)28-22(33)19-12-21(38(2,34)35)32(31-19)14-5-3-13(25)4-6-14/h3-12H,1-2H3,(H,27,29)(H,28,33).

What are the key properties of N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide?

N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide has a molecular weight of 556.58 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide is sourced from PubChem (CID 166467810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).