tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate

C54H57F9N9O7P — CID 142767090

About tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate

tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate (PubChem CID 142767090) has the molecular formula C54H57F9N9O7P and a molecular weight of 1146.06 g/mol. Its IUPAC name is tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate.

Molecular Properties

• Compound Name: tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate
• PubChem CID: 142767090
• Molecular Formula: C54H57F9N9O7P
• Molecular Weight: 1146.06 g/mol
• Exact Mass: 1145.40
• IUPAC Name: tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate
• SMILES: CC(N)c1ccc(-c2ccc(C(OP(=O)(OC(c3ccc(-c4ccc(C(C)N)nc4)cc3)C(CF)NC(=O)C(F)F)OC(c3ccc(-c4ccc(C(C)N)nc4)cc3)C(CF)NC(=O)C(F)F)C(CF)NC(=O)C(F)F)cc2)cn1
• InChI: InChI=1S/C54H57F9N9O7P/c1-28(64)40-19-16-37(25-67-40)31-4-10-34(11-5-31)46(43(22-55)70-52(73)49(58)59)77-80(76,78-47(44(23-56)71-53(74)50(60)61)35-12-6-32(7-13-35)38-17-20-41(29(2)65)68-26-38)79-48(45(24-57)72-54(75)51(62)63)36-14-8-33(9-15-36)39-18-21-42(30(3)66)69-27-39/h4-21,25-30,43-51H,22-24,64-66H2,1-3H3,(H,70,73)(H,71,74)(H,72,75)
• InChIKey: AMIRIWALYRZYNQ-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 248.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.06
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate?

The IUPAC name of tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate (CID 142767090) is tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate.

What is the SMILES notation for tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate?

The canonical SMILES for tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate is CC(N)c1ccc(-c2ccc(C(OP(=O)(OC(c3ccc(-c4ccc(C(C)N)nc4)cc3)C(CF)NC(=O)C(F)F)OC(c3ccc(-c4ccc(C(C)N)nc4)cc3)C(CF)NC(=O)C(F)F)C(CF)NC(=O)C(F)F)cc2)cn1.

What is the InChIKey of tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate?

The InChIKey is AMIRIWALYRZYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57F9N9O7P/c1-28(64)40-19-16-37(25-67-40)31-4-10-34(11-5-31)46(43(22-55)70-52(73)49(58)59)77-80(76,78-47(44(23-56)71-53(74)50(60)61)35-12-6-32(7-13-35)38-17-20-41(29(2)65)68-26-38)79-48(45(24-57)72-54(75)51(62)63)36-14-8-33(9-15-36)39-18-21-42(30(3)66)69-27-39/h4-21,25-30,43-51H,22-24,64-66H2,1-3H3,(H,70,73)(H,71,74)(H,72,75).

What are the key properties of tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate?

tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate has a molecular weight of 1146.06 g/mol, XLogP of 9.77, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris[1-[4-[6-(1-aminoethyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] phosphate is sourced from PubChem (CID 142767090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).