[3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

C29H30ClFN4O4 — CID 135332459

About [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

[3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 135332459) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 135332459
• Molecular Formula: C29H30ClFN4O4
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.19
• IUPAC Name: [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCn1cc(-c2ccn(Cc3cccc(Cl)c3F)c(=O)c2)c2cc(N3CCOCC3)cnc21
• InChI: InChI=1S/C29H30ClFN4O4/c1-29(2,3)28(37)39-18-35-17-23(22-14-21(15-32-27(22)35)33-9-11-38-12-10-33)19-7-8-34(25(36)13-19)16-20-5-4-6-24(30)26(20)31/h4-8,13-15,17H,9-12,16,18H2,1-3H3
• InChIKey: UPVLFAQMRXGTSI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 78.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (CID 135332459) is [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(-c2ccn(Cc3cccc(Cl)c3F)c(=O)c2)c2cc(N3CCOCC3)cnc21.

What is the InChIKey of [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is UPVLFAQMRXGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-29(2,3)28(37)39-18-35-17-23(22-14-21(15-32-27(22)35)33-9-11-38-12-10-33)19-7-8-34(25(36)13-19)16-20-5-4-6-24(30)26(20)31/h4-8,13-15,17H,9-12,16,18H2,1-3H3.

What are the key properties of [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

[3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 553.03 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135332459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).