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

C27H28FN4O6P — CID 135238355

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

diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate (PubChem CID 135238355) has the molecular formula C27H28FN4O6P and a molecular weight of 554.52 g/mol. Its IUPAC name is diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate.

Molecular Properties

• Compound Name: diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
• PubChem CID: 135238355
• Molecular Formula: C27H28FN4O6P
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.17
• IUPAC Name: diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
• SMILES: C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3COP(=O)(OCC)OCC)c1
• InChI: InChI=1S/C27H28FN4O6P/c1-5-26(33)31-21-10-19(11-22(14-21)35-4)20-12-23-24(18-8-9-29-25(28)13-18)16-32(27(23)30-15-20)17-38-39(34,36-6-2)37-7-3/h5,8-16H,1,6-7,17H2,2-4H3,(H,31,33)
• InChIKey: USLBLFLGAJWDLB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 113.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate (CID 135238355) is diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate.

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

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

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

The InChIKey is USLBLFLGAJWDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN4O6P/c1-5-26(33)31-21-10-19(11-22(14-21)35-4)20-12-23-24(18-8-9-29-25(28)13-18)16-32(27(23)30-15-20)17-38-39(34,36-6-2)37-7-3/h5,8-16H,1,6-7,17H2,2-4H3,(H,31,33).

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

diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate has a molecular weight of 554.52 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate is sourced from PubChem (CID 135238355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).