(3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride

C112H123Cl2F12N19O13S — CID 157216810

About (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride

(3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride (PubChem CID 157216810) has the molecular formula C112H123Cl2F12N19O13S and a molecular weight of 2274.28 g/mol. Its IUPAC name is (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride
• PubChem CID: 157216810
• Molecular Formula: C112H123Cl2F12N19O13S
• Molecular Weight: 2274.28 g/mol
• Exact Mass: 2271.85
• IUPAC Name: (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic 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)[C@@H](C)CC(=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)[C@@H](N)CC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](CC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.S
• InChI: InChI=1S/C39H42F4N6O4.C34H33F4N7O4.C30H28F4N6O.C9H16O4.2ClH.H2S/c1-7-23-10-9-11-24(8-2)34(23)49-35(28-20-48(15-13-30(28)47-49)37-45-18-26(19-46-37)39(41,42)43)32-27-12-14-44-33(27)25(17-29(32)40)21-52-36(51)22(3)16-31(50)53-38(4,5)6;1-3-18-6-5-7-19(4-2)30(18)45-31(23-16-44(11-9-26(23)43-45)33-41-14-21(15-42-33)34(36,37)38)28-22-8-10-40-29(22)20(12-24(28)35)17-49-32(48)25(39)13-27(46)47;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;1-6(8(11)12)5-7(10)13-9(2,3)4;;;/h9-12,14,17-19,22,44H,7-8,13,15-16,20-21H2,1-6H3;5-8,10,12,14-15,25,40H,3-4,9,11,13,16-17,39H2,1-2H3,(H,46,47);5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;6H,5H2,1-4H3,(H,11,12);2*1H;1H2/t22-;25-;;6-;;;/m00.0.../s1
• InChIKey: HILUMFGEHZOQQJ-RVVOWURPSA-N
• XLogP: 22.11
• TPSA: 413.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2274.28
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride?

The IUPAC name of (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride (CID 157216810) is (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride.

What is the SMILES notation for (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride?

The canonical SMILES for (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic 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)[C@@H](C)CC(=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)[C@@H](N)CC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](CC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.S.

What is the InChIKey of (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride?

The InChIKey is HILUMFGEHZOQQJ-RVVOWURPSA-N. The full InChI is InChI=1S/C39H42F4N6O4.C34H33F4N7O4.C30H28F4N6O.C9H16O4.2ClH.H2S/c1-7-23-10-9-11-24(8-2)34(23)49-35(28-20-48(15-13-30(28)47-49)37-45-18-26(19-46-37)39(41,42)43)32-27-12-14-44-33(27)25(17-29(32)40)21-52-36(51)22(3)16-31(50)53-38(4,5)6;1-3-18-6-5-7-19(4-2)30(18)45-31(23-16-44(11-9-26(23)43-45)33-41-14-21(15-42-33)34(36,37)38)28-22-8-10-40-29(22)20(12-24(28)35)17-49-32(48)25(39)13-27(46)47;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;1-6(8(11)12)5-7(10)13-9(2,3)4;;;/h9-12,14,17-19,22,44H,7-8,13,15-16,20-21H2,1-6H3;5-8,10,12,14-15,25,40H,3-4,9,11,13,16-17,39H2,1-2H3,(H,46,47);5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;6H,5H2,1-4H3,(H,11,12);2*1H;1H2/t22-;25-;;6-;;;/m00.0.../s1.

What are the key properties of (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride?

(3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride has a molecular weight of 2274.28 g/mol, XLogP of 22.11, 29 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[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]-4-oxobutanoic acid;4-O-tert-butyl 1-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-methylbutanedioate;[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;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride is sourced from PubChem (CID 157216810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).