(13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene

C26H19F4N6O2P — CID 178024903

About (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene

(13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene (PubChem CID 178024903) has the molecular formula C26H19F4N6O2P and a molecular weight of 554.44 g/mol. Its IUPAC name is (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene.

Molecular Properties

• Compound Name: (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
• PubChem CID: 178024903
• Molecular Formula: C26H19F4N6O2P
• Molecular Weight: 554.44 g/mol
• Exact Mass: 554.12
• IUPAC Name: (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
• SMILES: CP(C)(=O)c1ncc(-c2cc3c(cc2F)nc2n3[C@H]3CC2n2ncnc2-c2cccc(OC(F)F)c23)cc1F
• InChI: InChI=1S/C26H19F4N6O2P/c1-39(2,37)25-16(28)6-12(10-31-25)14-7-18-17(8-15(14)27)34-24-20-9-19(35(18)24)22-13(23-32-11-33-36(20)23)4-3-5-21(22)38-26(29)30/h3-8,10-11,19-20,26H,9H2,1-2H3/t19-,20?/m0/s1
• InChIKey: KHCFODWCYCCWAX-XJDOXCRVSA-N
• XLogP: 5.38
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene?

The IUPAC name of (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene (CID 178024903) is (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene.

What is the SMILES notation for (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene?

The canonical SMILES for (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene is CP(C)(=O)c1ncc(-c2cc3c(cc2F)nc2n3[C@H]3CC2n2ncnc2-c2cccc(OC(F)F)c23)cc1F.

What is the InChIKey of (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene?

The InChIKey is KHCFODWCYCCWAX-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H19F4N6O2P/c1-39(2,37)25-16(28)6-12(10-31-25)14-7-18-17(8-15(14)27)34-24-20-9-19(35(18)24)22-13(23-32-11-33-36(20)23)4-3-5-21(22)38-26(29)30/h3-8,10-11,19-20,26H,9H2,1-2H3/t19-,20?/m0/s1.

What are the key properties of (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene?

(13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene has a molecular weight of 554.44 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene is sourced from PubChem (CID 178024903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).