[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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride

C117H139Cl3F12N22O11S — CID 158923514

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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride (PubChem CID 158923514) has the molecular formula C117H139Cl3F12N22O11S and a molecular weight of 2395.94 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride
• PubChem CID: 158923514
• Molecular Formula: C117H139Cl3F12N22O11S
• Molecular Weight: 2395.94 g/mol
• Exact Mass: 2392.96
• 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride
• SMILES: CCCC[C@H](C)C(=O)O.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)CCCN)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl.Cl.Cl.S
• InChI: InChI=1S/C45H54F4N8O6.C35H38F4N8O2.C30H28F4N6O.C7H14O2.3ClH.H2S/c1-9-26-13-11-14-27(10-2)37(26)57-38(31-24-56(20-17-33(31)55-57)40-52-22-29(23-53-40)45(47,48)49)35-30-16-19-50-36(30)28(21-32(35)46)25-61-39(58)34(54-42(60)63-44(6,7)8)15-12-18-51-41(59)62-43(3,4)5;1-3-20-7-5-8-21(4-2)31(20)47-32(25-18-46(14-11-28(25)45-47)34-43-16-23(17-44-34)35(37,38)39)29-24-10-13-42-30(24)22(15-26(29)36)19-49-33(48)27(41)9-6-12-40;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;1-3-4-5-6(2)7(8)9;;;;/h11,13-14,16,19,21-23,34,50H,9-10,12,15,17-18,20,24-25H2,1-8H3,(H,51,59)(H,54,60);5,7-8,10,13,15-17,27,42H,3-4,6,9,11-12,14,18-19,40-41H2,1-2H3;5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9);3*1H;1H2/t34-;27-;;6-;;;;/m00.0..../s1
• InChIKey: XFTAAYXWDFMTIB-HVHZZORHSA-N
• XLogP: 24.09
• TPSA: 426.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2395.94
LogP ≤ 5	24.09
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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride (CID 158923514) 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride is CCCC[C@H](C)C(=O)O.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)CCCN)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride?

The InChIKey is XFTAAYXWDFMTIB-HVHZZORHSA-N. The full InChI is InChI=1S/C45H54F4N8O6.C35H38F4N8O2.C30H28F4N6O.C7H14O2.3ClH.H2S/c1-9-26-13-11-14-27(10-2)37(26)57-38(31-24-56(20-17-33(31)55-57)40-52-22-29(23-53-40)45(47,48)49)35-30-16-19-50-36(30)28(21-32(35)46)25-61-39(58)34(54-42(60)63-44(6,7)8)15-12-18-51-41(59)62-43(3,4)5;1-3-20-7-5-8-21(4-2)31(20)47-32(25-18-46(14-11-28(25)45-47)34-43-16-23(17-44-34)35(37,38)39)29-24-10-13-42-30(24)22(15-26(29)36)19-49-33(48)27(41)9-6-12-40;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;1-3-4-5-6(2)7(8)9;;;;/h11,13-14,16,19,21-23,34,50H,9-10,12,15,17-18,20,24-25H2,1-8H3,(H,51,59)(H,54,60);5,7-8,10,13,15-17,27,42H,3-4,6,9,11-12,14,18-19,40-41H2,1-2H3;5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9);3*1H;1H2/t34-;27-;;6-;;;;/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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride has a molecular weight of 2395.94 g/mol, XLogP of 24.09, 34 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[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)-2,5-diaminopentanoate;(2S)-2-methylhexanoic acid;sulfane;trihydrochloride is sourced from PubChem (CID 158923514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).