3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C37H38FN5O6S — CID 138608388

About 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608388) has the molecular formula C37H38FN5O6S and a molecular weight of 699.81 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138608388
• Molecular Formula: C37H38FN5O6S
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.25
• IUPAC Name: 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(S(=O)(=O)c6ccccc6F)C[C@H]5c5ccccc5)CC4)cnc32)cc1
• InChI: InChI=1S/C37H38FN5O6S/c1-49-28-13-11-27(12-14-28)43-20-16-30-34(43)39-25-41(36(30)45)24-37(46)17-21-40(22-18-37)35(44)29-15-19-42(23-31(29)26-7-3-2-4-8-26)50(47,48)33-10-6-5-9-32(33)38/h2-14,16,20,25,29,31,46H,15,17-19,21-24H2,1H3/t29-,31+/m1/s1
• InChIKey: MAEMQCGOGRKZES-VEEOACQBSA-N
• XLogP: 4.18
• TPSA: 126.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138608388) is 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(S(=O)(=O)c6ccccc6F)C[C@H]5c5ccccc5)CC4)cnc32)cc1.

What is the InChIKey of 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is MAEMQCGOGRKZES-VEEOACQBSA-N. The full InChI is InChI=1S/C37H38FN5O6S/c1-49-28-13-11-27(12-14-28)43-20-16-30-34(43)39-25-41(36(30)45)24-37(46)17-21-40(22-18-37)35(44)29-15-19-42(23-31(29)26-7-3-2-4-8-26)50(47,48)33-10-6-5-9-32(33)38/h2-14,16,20,25,29,31,46H,15,17-19,21-24H2,1H3/t29-,31+/m1/s1.

What are the key properties of 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 699.81 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).