2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate

C119H116F12N21O24P3 — CID 160886899

About 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate

2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate (PubChem CID 160886899) has the molecular formula C119H116F12N21O24P3 and a molecular weight of 2545.26 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate.

Molecular Properties

• Compound Name: 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate
• PubChem CID: 160886899
• Molecular Formula: C119H116F12N21O24P3
• Molecular Weight: 2545.26 g/mol
• Exact Mass: 2543.75
• IUPAC Name: 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate
• SMILES: CCOP(C)(=O)Oc1ccc(CO)cc1[N+](=O)[O-].CCOP(C)(=O)Oc1ccc(COC(=O)n2ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c32)cc1[N+](=O)[O-].CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCc1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C41H40F4N7O8P.C38H34F4N7O9P.C30H28F4N6O.C10H14NO6P/c1-6-25-10-9-11-26(7-2)35(25)51-36(30-22-49(16-15-32(30)48-51)39-46-20-27(21-47-39)41(43,44)45)29-19-31(42)38(57-4)37-28(29)14-17-50(37)40(53)58-23-24-12-13-34(33(18-24)52(54)55)60-61(5,56)59-8-3;1-4-22-7-6-8-23(5-2)32(22)48-33(27-19-46(13-12-29(27)45-48)36-43-17-24(18-44-36)38(40,41)42)26-16-28(39)35(56-3)34-25(26)11-14-47(34)37(50)57-20-21-9-10-31(58-59(53,54)55)30(15-21)49(51)52;1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34;1-3-16-18(2,15)17-10-5-4-8(7-12)6-9(10)11(13)14/h9-14,17-21H,6-8,15-16,22-23H2,1-5H3;6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,53,54,55);6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;4-6,12H,3,7H2,1-2H3
• InChIKey: SNTIEIDPZTVUOT-UHFFFAOYSA-N
• XLogP: 26.16
• TPSA: 533.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2545.26
LogP ≤ 5	26.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate?

The IUPAC name of 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate (CID 160886899) is 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate.

What is the SMILES notation for 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate?

The canonical SMILES for 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate is CCOP(C)(=O)Oc1ccc(CO)cc1[N+](=O)[O-].CCOP(C)(=O)Oc1ccc(COC(=O)n2ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)CCN(c4ncc(C(F)(F)F)cn4)C5)cc(F)c(OC)c32)cc1[N+](=O)[O-].CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCc1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate?

The InChIKey is SNTIEIDPZTVUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F4N7O8P.C38H34F4N7O9P.C30H28F4N6O.C10H14NO6P/c1-6-25-10-9-11-26(7-2)35(25)51-36(30-22-49(16-15-32(30)48-51)39-46-20-27(21-47-39)41(43,44)45)29-19-31(42)38(57-4)37-28(29)14-17-50(37)40(53)58-23-24-12-13-34(33(18-24)52(54)55)60-61(5,56)59-8-3;1-4-22-7-6-8-23(5-2)32(22)48-33(27-19-46(13-12-29(27)45-48)36-43-17-24(18-44-36)38(40,41)42)26-16-28(39)35(56-3)34-25(26)11-14-47(34)37(50)57-20-21-9-10-31(58-59(53,54)55)30(15-21)49(51)52;1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34;1-3-16-18(2,15)17-10-5-4-8(7-12)6-9(10)11(13)14/h9-14,17-21H,6-8,15-16,22-23H2,1-5H3;6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,53,54,55);6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;4-6,12H,3,7H2,1-2H3.

What are the key properties of 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate?

2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate has a molecular weight of 2545.26 g/mol, XLogP of 26.16, 36 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methanol;[4-[ethoxy(methyl)phosphoryl]oxy-3-nitrophenyl]methyl 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-carboxylate;(3-nitro-4-phosphonooxyphenyl)methyl 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-carboxylate is sourced from PubChem (CID 160886899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).