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

C32H28FN5O4S — CID 58268858

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

4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 58268858) has the molecular formula C32H28FN5O4S and a molecular weight of 597.67 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 58268858
• Molecular Formula: C32H28FN5O4S
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.18
• IUPAC Name: 4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(C(=O)Cc2ccc(Oc3ccnc4cc(-c5cncn5C)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1C[C@@H](C)O
• InChI: InChI=1S/C32H28FN5O4S/c1-19(39)17-37-20(2)30(32(41)38(37)22-7-5-4-6-8-22)26(40)14-21-9-10-27(23(33)13-21)42-28-11-12-35-24-15-29(43-31(24)28)25-16-34-18-36(25)3/h4-13,15-16,18-19,39H,14,17H2,1-3H3/t19-/m1/s1
• InChIKey: KXBKZRDAMMJXJJ-LJQANCHMSA-N
• XLogP: 5.70
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one (CID 58268858) is 4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one is Cc1c(C(=O)Cc2ccc(Oc3ccnc4cc(-c5cncn5C)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1C[C@@H](C)O.

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

The InChIKey is KXBKZRDAMMJXJJ-LJQANCHMSA-N. The full InChI is InChI=1S/C32H28FN5O4S/c1-19(39)17-37-20(2)30(32(41)38(37)22-7-5-4-6-8-22)26(40)14-21-9-10-27(23(33)13-21)42-28-11-12-35-24-15-29(43-31(24)28)25-16-34-18-36(25)3/h4-13,15-16,18-19,39H,14,17H2,1-3H3/t19-/m1/s1.

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

4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 597.67 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58268858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).