(2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride

C116H131Cl4F12N19O13S — CID 157400893

About (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride

(2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride (PubChem CID 157400893) has the molecular formula C116H131Cl4F12N19O13S and a molecular weight of 2401.30 g/mol. Its IUPAC name is (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride
• PubChem CID: 157400893
• Molecular Formula: C116H131Cl4F12N19O13S
• Molecular Weight: 2401.30 g/mol
• Exact Mass: 2397.85
• IUPAC Name: (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride
• SMILES: 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)CC[C@H](C)C(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CC[C@H](N)C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.Cl.Cl.ClCCl.S
• InChI: InChI=1S/C40H44F4N6O4.C35H35F4N7O4.C30H28F4N6O.C10H18O4.CH2Cl2.2ClH.H2S/c1-7-24-10-9-11-25(8-2)35(24)50-36(29-21-49(17-15-31(29)48-50)38-46-19-27(20-47-38)40(42,43)44)33-28-14-16-45-34(28)26(18-30(33)41)22-53-32(51)13-12-23(3)37(52)54-39(4,5)6;1-3-19-6-5-7-20(4-2)31(19)46-32(24-17-45(13-11-27(24)44-46)34-42-15-22(16-43-34)35(37,38)39)29-23-10-12-41-30(23)21(14-25(29)36)18-50-28(47)9-8-26(40)33(48)49;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;1-7(5-6-8(11)12)9(13)14-10(2,3)4;2-1-3;;;/h9-11,14,16,18-20,23,45H,7-8,12-13,15,17,21-22H2,1-6H3;5-7,10,12,14-16,26,41H,3-4,8-9,11,13,17-18,40H2,1-2H3,(H,48,49);5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;7H,5-6H2,1-4H3,(H,11,12);1H2;2*1H;1H2/t23-;26-;;7-;;;;/m00.0..../s1
• InChIKey: HPAZTSDTZFKKGA-ILTDBFNZSA-N
• XLogP: 24.70
• TPSA: 413.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2401.30
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride?

The IUPAC name of (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride (CID 157400893) is (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride.

What is the SMILES notation for (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride?

The canonical SMILES for (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride is 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)CC[C@H](C)C(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CC[C@H](N)C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.Cl.Cl.ClCCl.S.

What is the InChIKey of (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride?

The InChIKey is HPAZTSDTZFKKGA-ILTDBFNZSA-N. The full InChI is InChI=1S/C40H44F4N6O4.C35H35F4N7O4.C30H28F4N6O.C10H18O4.CH2Cl2.2ClH.H2S/c1-7-24-10-9-11-25(8-2)35(24)50-36(29-21-49(17-15-31(29)48-50)38-46-19-27(20-47-38)40(42,43)44)33-28-14-16-45-34(28)26(18-30(33)41)22-53-32(51)13-12-23(3)37(52)54-39(4,5)6;1-3-19-6-5-7-20(4-2)31(19)46-32(24-17-45(13-11-27(24)44-46)34-42-15-22(16-43-34)35(37,38)39)29-23-10-12-41-30(23)21(14-25(29)36)18-50-28(47)9-8-26(40)33(48)49;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;1-7(5-6-8(11)12)9(13)14-10(2,3)4;2-1-3;;;/h9-11,14,16,18-20,23,45H,7-8,12-13,15,17,21-22H2,1-6H3;5-7,10,12,14-16,26,41H,3-4,8-9,11,13,17-18,40H2,1-2H3,(H,48,49);5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;7H,5-6H2,1-4H3,(H,11,12);1H2;2*1H;1H2/t23-;26-;;7-;;;;/m00.0..../s1.

What are the key properties of (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride?

(2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride has a molecular weight of 2401.30 g/mol, XLogP of 24.70, 32 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[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]methoxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-[[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-methylpentanedioate;dichloromethane;[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;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane;dihydrochloride is sourced from PubChem (CID 157400893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).