tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate

C114H96F15N18O10P — CID 139533253

About tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate

tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate (PubChem CID 139533253) has the molecular formula C114H96F15N18O10P and a molecular weight of 2194.08 g/mol. Its IUPAC name is tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate
• PubChem CID: 139533253
• Molecular Formula: C114H96F15N18O10P
• Molecular Weight: 2194.08 g/mol
• Exact Mass: 2192.71
• IUPAC Name: tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1COP(=O)(OCc1cc(F)ccc1C(=O)n1ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c31)OCc1cc(F)ccc1C(=O)n1ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c31)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C114H96F15N18O10P/c1-10-61-19-16-20-62(11-2)94(61)145-97(85-55-139(37-34-91(85)136-145)109-130-49-70(50-131-109)112(121,122)123)82-46-88(118)103(152-7)100-79(82)31-40-142(100)106(148)76-28-25-73(115)43-67(76)58-155-158(151,156-59-68-44-74(116)26-29-77(68)107(149)143-41-32-80-83(47-89(119)104(153-8)101(80)143)98-86-56-140(110-132-51-71(52-133-110)113(124,125)126)38-35-92(86)137-146(98)95-63(12-3)21-17-22-64(95)13-4)157-60-69-45-75(117)27-30-78(69)108(150)144-42-33-81-84(48-90(120)105(154-9)102(81)144)99-87-57-141(111-134-53-72(54-135-111)114(127,128)129)39-36-93(87)138-147(99)96-65(14-5)23-18-24-66(96)15-6/h16-33,40-54H,10-15,34-39,55-60H2,1-9H3
• InChIKey: CWXOEPLHUHZGDV-UHFFFAOYSA-N
• XLogP: 24.58
• TPSA: 278.97 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2194.08
LogP ≤ 5	24.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate?

The IUPAC name of tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate (CID 139533253) is tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate.

What is the SMILES notation for tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate?

The canonical SMILES for tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1COP(=O)(OCc1cc(F)ccc1C(=O)n1ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c31)OCc1cc(F)ccc1C(=O)n1ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c31)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate?

The InChIKey is CWXOEPLHUHZGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H96F15N18O10P/c1-10-61-19-16-20-62(11-2)94(61)145-97(85-55-139(37-34-91(85)136-145)109-130-49-70(50-131-109)112(121,122)123)82-46-88(118)103(152-7)100-79(82)31-40-142(100)106(148)76-28-25-73(115)43-67(76)58-155-158(151,156-59-68-44-74(116)26-29-77(68)107(149)143-41-32-80-83(47-89(119)104(153-8)101(80)143)98-86-56-140(110-132-51-71(52-133-110)113(124,125)126)38-35-92(86)137-146(98)95-63(12-3)21-17-22-64(95)13-4)157-60-69-45-75(117)27-30-78(69)108(150)144-42-33-81-84(48-90(120)105(154-9)102(81)144)99-87-57-141(111-134-53-72(54-135-111)114(127,128)129)39-36-93(87)138-147(99)96-65(14-5)23-18-24-66(96)15-6/h16-33,40-54H,10-15,34-39,55-60H2,1-9H3.

What are the key properties of tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate?

tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate has a molecular weight of 2194.08 g/mol, XLogP of 24.58, 30 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate is sourced from PubChem (CID 139533253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).