4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one

C36H38FN5O5S — CID 58268864

About 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one

4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one (PubChem CID 58268864) has the molecular formula C36H38FN5O5S and a molecular weight of 671.80 g/mol. Its IUPAC name is 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 58268864
• Molecular Formula: C36H38FN5O5S
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.26
• IUPAC Name: 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(C(=O)Cc2ccc(Oc3ccnc4cc(C(=O)N5CCC(N(C)C)C5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
• InChI: InChI=1S/C36H38FN5O5S/c1-22-32(35(45)42(24-9-7-6-8-10-24)41(22)21-36(2,3)46)28(43)18-23-11-12-29(26(37)17-23)47-30-13-15-38-27-19-31(48-33(27)30)34(44)40-16-14-25(20-40)39(4)5/h6-13,15,17,19,25,46H,14,16,18,20-21H2,1-5H3
• InChIKey: CVYHHFUKIBFKSW-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one (CID 58268864) is 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one is Cc1c(C(=O)Cc2ccc(Oc3ccnc4cc(C(=O)N5CCC(N(C)C)C5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O.

What is the InChIKey of 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is CVYHHFUKIBFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O5S/c1-22-32(35(45)42(24-9-7-6-8-10-24)41(22)21-36(2,3)46)28(43)18-23-11-12-29(26(37)17-23)47-30-13-15-38-27-19-31(48-33(27)30)34(44)40-16-14-25(20-40)39(4)5/h6-13,15,17,19,25,46H,14,16,18,20-21H2,1-5H3.

What are the key properties of 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one?

4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 671.80 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58268864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).