1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide

C30H29F2N5O3 — CID 21081742

About 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide

1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 21081742) has the molecular formula C30H29F2N5O3 and a molecular weight of 545.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 21081742
• Molecular Formula: C30H29F2N5O3
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]cc(CN4CCCCC4)c23)c(F)c1)C1CCN(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C30H29F2N5O3/c31-20-4-7-22(8-5-20)37-15-11-23(30(37)39)29(38)35-21-6-9-25(24(32)16-21)40-26-10-12-33-28-27(26)19(17-34-28)18-36-13-2-1-3-14-36/h4-10,12,16-17,23H,1-3,11,13-15,18H2,(H,33,34)(H,35,38)
• InChIKey: BHCIJBFMAMZAFC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide (CID 21081742) is 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]cc(CN4CCCCC4)c23)c(F)c1)C1CCN(c2ccc(F)cc2)C1=O.

What is the InChIKey of 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide?

The InChIKey is BHCIJBFMAMZAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O3/c31-20-4-7-22(8-5-20)37-15-11-23(30(37)39)29(38)35-21-6-9-25(24(32)16-21)40-26-10-12-33-28-27(26)19(17-34-28)18-36-13-2-1-3-14-36/h4-10,12,16-17,23H,1-3,11,13-15,18H2,(H,33,34)(H,35,38).

What are the key properties of 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide?

1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[3-fluoro-4-[[3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 21081742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).