ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate

C22H24F2IN5O2S — CID 144524102

About ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate

ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate (PubChem CID 144524102) has the molecular formula C22H24F2IN5O2S and a molecular weight of 587.43 g/mol. Its IUPAC name is ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate
• PubChem CID: 144524102
• Molecular Formula: C22H24F2IN5O2S
• Molecular Weight: 587.43 g/mol
• Exact Mass: 587.07
• IUPAC Name: ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate
• SMILES: CCOC(=O)CC(Nc1nc(-c2cn(SI)c3ncc(F)cc23)ncc1F)C1(C)CCCC1
• InChI: InChI=1S/C22H24F2IN5O2S/c1-3-32-18(31)9-17(22(2)6-4-5-7-22)28-20-16(24)11-26-19(29-20)15-12-30(33-25)21-14(15)8-13(23)10-27-21/h8,10-12,17H,3-7,9H2,1-2H3,(H,26,28,29)
• InChIKey: MWIHGCJJWYKHOU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.43
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate?

The IUPAC name of ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate (CID 144524102) is ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate.

What is the SMILES notation for ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate?

The canonical SMILES for ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate is CCOC(=O)CC(Nc1nc(-c2cn(SI)c3ncc(F)cc23)ncc1F)C1(C)CCCC1.

What is the InChIKey of ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate?

The InChIKey is MWIHGCJJWYKHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2IN5O2S/c1-3-32-18(31)9-17(22(2)6-4-5-7-22)28-20-16(24)11-26-19(29-20)15-12-30(33-25)21-14(15)8-13(23)10-27-21/h8,10-12,17H,3-7,9H2,1-2H3,(H,26,28,29).

What are the key properties of ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate?

ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate has a molecular weight of 587.43 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate is sourced from PubChem (CID 144524102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).