1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C23H16ClF5N4O2 — CID 135332452

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 135332452) has the molecular formula C23H16ClF5N4O2 and a molecular weight of 510.85 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 135332452
• Molecular Formula: C23H16ClF5N4O2
• Molecular Weight: 510.85 g/mol
• Exact Mass: 510.09
• IUPAC Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: O=c1cc(-c2c[nH]c3ncc(N4CC(F)(F)OC(F)(F)C4)cc23)ccn1Cc1cccc(Cl)c1F
• InChI: InChI=1S/C23H16ClF5N4O2/c24-18-3-1-2-14(20(18)25)10-32-5-4-13(6-19(32)34)17-9-31-21-16(17)7-15(8-30-21)33-11-22(26,27)35-23(28,29)12-33/h1-9H,10-12H2,(H,30,31)
• InChIKey: GRSZTGPOSQZZLC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.85
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 135332452) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(N4CC(F)(F)OC(F)(F)C4)cc23)ccn1Cc1cccc(Cl)c1F.

What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The InChIKey is GRSZTGPOSQZZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF5N4O2/c24-18-3-1-2-14(20(18)25)10-32-5-4-13(6-19(32)34)17-9-31-21-16(17)7-15(8-30-21)33-11-22(26,27)35-23(28,29)12-33/h1-9H,10-12H2,(H,30,31).

What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 510.85 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(2,2,6,6-tetrafluoromorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 135332452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).