1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine

C52H60F2N8O6 — CID 162155859

About 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine (PubChem CID 162155859) has the molecular formula C52H60F2N8O6 and a molecular weight of 931.10 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine.

Molecular Properties

• Compound Name: 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine
• PubChem CID: 162155859
• Molecular Formula: C52H60F2N8O6
• Molecular Weight: 931.10 g/mol
• Exact Mass: 930.46
• IUPAC Name: 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine
• SMILES: C1CCNC1.COc1nc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.COc1nc2[nH]ccc2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C27H29FN4O4.C21H22FN3O2.C4H9N/c1-36-25-21(26(34)32-12-8-18(9-13-32)14-17-4-6-19(28)7-5-17)15-20-22(16-29-24(20)30-25)23(33)27(35)31-10-2-3-11-31;1-27-20-18(13-16-6-9-23-19(16)24-20)21(26)25-10-7-15(8-11-25)12-14-2-4-17(22)5-3-14;1-2-4-5-3-1/h4-7,15-16,18H,2-3,8-14H2,1H3,(H,29,30);2-6,9,13,15H,7-8,10-12H2,1H3,(H,23,24);5H,1-4H2
• InChIKey: ZLUSTFYHAOSJJS-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 165.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.10
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine?

The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine (CID 162155859) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine.

What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine?

The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine is C1CCNC1.COc1nc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.COc1nc2[nH]ccc2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine?

The InChIKey is ZLUSTFYHAOSJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4.C21H22FN3O2.C4H9N/c1-36-25-21(26(34)32-12-8-18(9-13-32)14-17-4-6-19(28)7-5-17)15-20-22(16-29-24(20)30-25)23(33)27(35)31-10-2-3-11-31;1-27-20-18(13-16-6-9-23-19(16)24-20)21(26)25-10-7-15(8-11-25)12-14-2-4-17(22)5-3-14;1-2-4-5-3-1/h4-7,15-16,18H,2-3,8-14H2,1H3,(H,29,30);2-6,9,13,15H,7-8,10-12H2,1H3,(H,23,24);5H,1-4H2.

What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine?

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine has a molecular weight of 931.10 g/mol, XLogP of 7.79, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine is sourced from PubChem (CID 162155859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).