1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one

C31H31FN4O3S — CID 58268813

About 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one

1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 58268813) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 58268813
• Molecular Formula: C31H31FN4O3S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.21
• IUPAC Name: 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one
• SMILES: CNc1cc2nccc(Oc3ccc(CC(=O)c4c(C)n(CC(C)(C)C)n(-c5ccccc5)c4=O)cc3F)c2s1
• InChI: InChI=1S/C31H31FN4O3S/c1-19-28(30(38)36(21-9-7-6-8-10-21)35(19)18-31(2,3)4)24(37)16-20-11-12-25(22(32)15-20)39-26-13-14-34-23-17-27(33-5)40-29(23)26/h6-15,17,33H,16,18H2,1-5H3
• InChIKey: YYZOIYCFWAIAFS-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one (CID 58268813) is 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one is CNc1cc2nccc(Oc3ccc(CC(=O)c4c(C)n(CC(C)(C)C)n(-c5ccccc5)c4=O)cc3F)c2s1.

What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is YYZOIYCFWAIAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-19-28(30(38)36(21-9-7-6-8-10-21)35(19)18-31(2,3)4)24(37)16-20-11-12-25(22(32)15-20)39-26-13-14-34-23-17-27(33-5)40-29(23)26/h6-15,17,33H,16,18H2,1-5H3.

What are the key properties of 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one?

1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 558.68 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58268813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).