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

C31H34FN5O3 — CID 138609591

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

7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138609591) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138609591
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: 7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CN1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(F)cc4)c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C31H34FN5O3/c1-34-15-11-25(27(19-34)22-5-3-2-4-6-22)29(38)35-17-13-31(40,14-18-35)20-36-21-33-28-26(30(36)39)12-16-37(28)24-9-7-23(32)8-10-24/h2-10,12,16,21,25,27,40H,11,13-15,17-20H2,1H3/t25-,27+/m1/s1
• InChIKey: WRIUEQTZANEUQC-VPUSJEBWSA-N
• XLogP: 3.42
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 138609591) is 7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is CN1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(F)cc4)c3=O)CC2)[C@H](c2ccccc2)C1.

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

The InChIKey is WRIUEQTZANEUQC-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-34-15-11-25(27(19-34)22-5-3-2-4-6-22)29(38)35-17-13-31(40,14-18-35)20-36-21-33-28-26(30(36)39)12-16-37(28)24-9-7-23(32)8-10-24/h2-10,12,16,21,25,27,40H,11,13-15,17-20H2,1H3/t25-,27+/m1/s1.

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

7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 543.64 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-fluorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138609591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).