[5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol

C28H33F4N4O5P — CID 169119511

About [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol

[5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol (PubChem CID 169119511) has the molecular formula C28H33F4N4O5P and a molecular weight of 612.56 g/mol. Its IUPAC name is [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol.

Molecular Properties

• Compound Name: [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol
• PubChem CID: 169119511
• Molecular Formula: C28H33F4N4O5P
• Molecular Weight: 612.56 g/mol
• Exact Mass: 612.21
• IUPAC Name: [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol
• SMILES: CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(P(C)(C)=O)cc2OC(O)(O)O)n3CC(F)(F)F)C(F)C1
• InChI: InChI=1S/C28H33F4N4O5P/c1-35-13-11-23(21(29)16-35)34-22-7-4-8-25-20(22)14-18(36(25)17-27(30,31)32)6-5-12-33-24-10-9-19(42(2,3)40)15-26(24)41-28(37,38)39/h4,7-10,14-15,21,23,33-34,37-39H,11-13,16-17H2,1-3H3
• InChIKey: XTAPYSKSWZHYJI-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 119.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol?

The IUPAC name of [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol (CID 169119511) is [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol.

What is the SMILES notation for [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol?

The canonical SMILES for [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol is CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(P(C)(C)=O)cc2OC(O)(O)O)n3CC(F)(F)F)C(F)C1.

What is the InChIKey of [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol?

The InChIKey is XTAPYSKSWZHYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N4O5P/c1-35-13-11-23(21(29)16-35)34-22-7-4-8-25-20(22)14-18(36(25)17-27(30,31)32)6-5-12-33-24-10-9-19(42(2,3)40)15-26(24)41-28(37,38)39/h4,7-10,14-15,21,23,33-34,37-39H,11-13,16-17H2,1-3H3.

What are the key properties of [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol?

[5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol has a molecular weight of 612.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-dimethylphosphoryl-2-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]methanetriol is sourced from PubChem (CID 169119511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).