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

C32H34FN5O4 — CID 138609582

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

3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138609582) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138609582
• Molecular Formula: C32H34FN5O4
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.26
• IUPAC Name: 3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CC(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(F)cc4)c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C32H34FN5O4/c1-22(39)36-15-11-26(28(19-36)23-5-3-2-4-6-23)30(40)35-17-13-32(42,14-18-35)20-37-21-34-29-27(31(37)41)12-16-38(29)25-9-7-24(33)8-10-25/h2-10,12,16,21,26,28,42H,11,13-15,17-20H2,1H3/t26-,28+/m1/s1
• InChIKey: KPXGJUXNLJXVKL-IAPPQJPRSA-N
• XLogP: 3.33
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138609582) is 3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one is CC(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(F)cc4)c3=O)CC2)[C@H](c2ccccc2)C1.

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

The InChIKey is KPXGJUXNLJXVKL-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-22(39)36-15-11-26(28(19-36)23-5-3-2-4-6-23)30(40)35-17-13-32(42,14-18-35)20-37-21-34-29-27(31(37)41)12-16-38(29)25-9-7-24(33)8-10-25/h2-10,12,16,21,26,28,42H,11,13-15,17-20H2,1H3/t26-,28+/m1/s1.

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

3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 571.65 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R,4R)-1-acetyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138609582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).