[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

C23H20FN4O6P — CID 135238127

About [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 135238127) has the molecular formula C23H20FN4O6P and a molecular weight of 498.41 g/mol. Its IUPAC name is [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 135238127
• Molecular Formula: C23H20FN4O6P
• Molecular Weight: 498.41 g/mol
• Exact Mass: 498.11
• IUPAC Name: [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3COP(=O)(O)O)c1
• InChI: InChI=1S/C23H20FN4O6P/c1-3-22(29)27-17-6-15(7-18(10-17)33-2)16-8-19-20(14-4-5-25-21(24)9-14)12-28(23(19)26-11-16)13-34-35(30,31)32/h3-12H,1,13H2,2H3,(H,27,29)(H2,30,31,32)
• InChIKey: PEZPHTPCDCYWDF-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 135.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (CID 135238127) is [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3COP(=O)(O)O)c1.

What is the InChIKey of [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is PEZPHTPCDCYWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN4O6P/c1-3-22(29)27-17-6-15(7-18(10-17)33-2)16-8-19-20(14-4-5-25-21(24)9-14)12-28(23(19)26-11-16)13-34-35(30,31)32/h3-12H,1,13H2,2H3,(H,27,29)(H2,30,31,32).

What are the key properties of [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 498.41 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135238127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).