[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride

C120H145Cl3F12N22O11S — CID 158537574

About [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride (PubChem CID 158537574) has the molecular formula C120H145Cl3F12N22O11S and a molecular weight of 2438.02 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride.

Molecular Properties

• Compound Name: [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride
• PubChem CID: 158537574
• Molecular Formula: C120H145Cl3F12N22O11S
• Molecular Weight: 2438.02 g/mol
• Exact Mass: 2435.01
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride
• SMILES: CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(-c2c3c(nn2-c2c(CC)cccc2CC)CCN(c2ncc(C(F)(F)F)cn2)C3)c2cc[nH]c12.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)CCCCN)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.Cl.S
• InChI: InChI=1S/C42H49F4N7O4.C36H40F4N8O2.C30H28F4N6O.C12H23NO4.3ClH.H2S/c1-7-10-11-15-33(50-40(55)57-41(4,5)6)38(54)56-24-27-20-31(43)34(29-16-18-47-35(27)29)37-30-23-52(39-48-21-28(22-49-39)42(44,45)46)19-17-32(30)51-53(37)36-25(8-2)13-12-14-26(36)9-3;1-3-21-8-7-9-22(4-2)32(21)48-33(26-19-47(15-12-29(26)46-48)35-44-17-24(18-45-35)36(38,39)40)30-25-11-14-43-31(25)23(16-27(30)37)20-50-34(49)28(42)10-5-6-13-41;1-3-17-6-5-7-18(4-2)27(17)40-28(25-21-8-10-35-26(21)19(16-41)12-23(25)31)22-15-39(11-9-24(22)38-40)29-36-13-20(14-37-29)30(32,33)34;1-9(10(14)15)7-5-6-8-13-11(16)17-12(2,3)4;;;;/h12-14,16,18,20-22,33,47H,7-11,15,17,19,23-24H2,1-6H3,(H,50,55);7-9,11,14,16-18,28,43H,3-6,10,12-13,15,19-20,41-42H2,1-2H3;5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;9H,5-8H2,1-4H3,(H,13,16)(H,14,15);3*1H;1H2/t33-;28-;;9-;;;;/m00.0..../s1
• InChIKey: ZIYQEUYDSGURBY-GOUULJRPSA-N
• XLogP: 25.26
• TPSA: 426.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2438.02
LogP ≤ 5	25.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride?

The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride (CID 158537574) is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride.

What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride?

The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride is CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(-c2c3c(nn2-c2c(CC)cccc2CC)CCN(c2ncc(C(F)(F)F)cn2)C3)c2cc[nH]c12.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)CCCCN)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.Cl.S.

What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride?

The InChIKey is ZIYQEUYDSGURBY-GOUULJRPSA-N. The full InChI is InChI=1S/C42H49F4N7O4.C36H40F4N8O2.C30H28F4N6O.C12H23NO4.3ClH.H2S/c1-7-10-11-15-33(50-40(55)57-41(4,5)6)38(54)56-24-27-20-31(43)34(29-16-18-47-35(27)29)37-30-23-52(39-48-21-28(22-49-39)42(44,45)46)19-17-32(30)51-53(37)36-25(8-2)13-12-14-26(36)9-3;1-3-21-8-7-9-22(4-2)32(21)48-33(26-19-47(15-12-29(26)46-48)35-44-17-24(18-45-35)36(38,39)40)30-25-11-14-43-31(25)23(16-27(30)37)20-50-34(49)28(42)10-5-6-13-41;1-3-17-6-5-7-18(4-2)27(17)40-28(25-21-8-10-35-26(21)19(16-41)12-23(25)31)22-15-39(11-9-24(22)38-40)29-36-13-20(14-37-29)30(32,33)34;1-9(10(14)15)7-5-6-8-13-11(16)17-12(2,3)4;;;;/h12-14,16,18,20-22,33,47H,7-11,15,17,19,23-24H2,1-6H3,(H,50,55);7-9,11,14,16-18,28,43H,3-6,10,12-13,15,19-20,41-42H2,1-2H3;5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;9H,5-8H2,1-4H3,(H,13,16)(H,14,15);3*1H;1H2/t33-;28-;;9-;;;;/m00.0..../s1.

What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride?

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride has a molecular weight of 2438.02 g/mol, XLogP of 25.26, 37 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2,6-diaminohexanoate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;(2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;sulfane;trihydrochloride is sourced from PubChem (CID 158537574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).