3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C50H51F3N7O8P — CID 58058051

About 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58058051) has the molecular formula C50H51F3N7O8P and a molecular weight of 965.97 g/mol. Its IUPAC name is 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 58058051
• Molecular Formula: C50H51F3N7O8P
• Molecular Weight: 965.97 g/mol
• Exact Mass: 965.35
• IUPAC Name: 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: CC(=O)N(c1cccnc1)c1ccc2c(c1)Oc1cc(N(C(=O)C(F)(F)F)c3cccnc3)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
• InChI: InChI=1S/C50H51F3N7O8P/c1-32(2)60(33(3)4)69(66-26-12-21-54)65-25-9-7-6-8-24-57-46(62)35-15-18-40-43(27-35)49(68-47(40)63)41-19-16-36(58(34(5)61)38-13-10-22-55-30-38)28-44(41)67-45-29-37(17-20-42(45)49)59(48(64)50(51,52)53)39-14-11-23-56-31-39/h10-11,13-20,22-23,27-33H,6-9,12,24-26H2,1-5H3,(H,57,62)
• InChIKey: VVXRXRLCHSAYGL-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 176.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.97
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58058051) is 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CC(=O)N(c1cccnc1)c1ccc2c(c1)Oc1cc(N(C(=O)C(F)(F)F)c3cccnc3)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21.

What is the InChIKey of 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is VVXRXRLCHSAYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F3N7O8P/c1-32(2)60(33(3)4)69(66-26-12-21-54)65-25-9-7-6-8-24-57-46(62)35-15-18-40-43(27-35)49(68-47(40)63)41-19-16-36(58(34(5)61)38-13-10-22-55-30-38)28-44(41)67-45-29-37(17-20-42(45)49)59(48(64)50(51,52)53)39-14-11-23-56-31-39/h10-11,13-20,22-23,27-33H,6-9,12,24-26H2,1-5H3,(H,57,62).

What are the key properties of 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 965.97 g/mol, XLogP of 10.54, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58058051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).