2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

C47H53F2N9O6 — CID 158765629

About 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (PubChem CID 158765629) has the molecular formula C47H53F2N9O6 and a molecular weight of 877.99 g/mol. Its IUPAC name is 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.

Molecular Properties

• Compound Name: 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
• PubChem CID: 158765629
• Molecular Formula: C47H53F2N9O6
• Molecular Weight: 877.99 g/mol
• Exact Mass: 877.41
• IUPAC Name: 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
• SMILES: CNC(=O)C(=O)c1c[nH]c2nc(OC)c(C(=O)N3CCN([C@H](C)c4ccc(F)cc4)C[C@H]3C)cc12.COc1nc2[nH]ccc2cc1C(=O)N1CCN([C@H](C)c2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C25H28FN5O4.C22H25FN4O2/c1-14-13-30(15(2)16-5-7-17(26)8-6-16)9-10-31(14)25(34)19-11-18-20(21(32)23(33)27-3)12-28-22(18)29-24(19)35-4;1-14-13-26(15(2)16-4-6-18(23)7-5-16)10-11-27(14)22(28)19-12-17-8-9-24-20(17)25-21(19)29-3/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,27,33)(H,28,29);4-9,12,14-15H,10-11,13H2,1-3H3,(H,24,25)/t2*14-,15-/m11/s1
• InChIKey: IPFKUUXPDOZSJF-NAJMUYKWSA-N
• XLogP: 6.16
• TPSA: 169.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.99
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?

The IUPAC name of 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (CID 158765629) is 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.

What is the SMILES notation for 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?

The canonical SMILES for 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is CNC(=O)C(=O)c1c[nH]c2nc(OC)c(C(=O)N3CCN([C@H](C)c4ccc(F)cc4)C[C@H]3C)cc12.COc1nc2[nH]ccc2cc1C(=O)N1CCN([C@H](C)c2ccc(F)cc2)C[C@H]1C.

What is the InChIKey of 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?

The InChIKey is IPFKUUXPDOZSJF-NAJMUYKWSA-N. The full InChI is InChI=1S/C25H28FN5O4.C22H25FN4O2/c1-14-13-30(15(2)16-5-7-17(26)8-6-16)9-10-31(14)25(34)19-11-18-20(21(32)23(33)27-3)12-28-22(18)29-24(19)35-4;1-14-13-26(15(2)16-4-6-18(23)7-5-16)10-11-27(14)22(28)19-12-17-8-9-24-20(17)25-21(19)29-3/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,27,33)(H,28,29);4-9,12,14-15H,10-11,13H2,1-3H3,(H,24,25)/t2*14-,15-/m11/s1.

What are the key properties of 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?

2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone has a molecular weight of 877.99 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is sourced from PubChem (CID 158765629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).