[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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride

C110H114Cl3F12N25O7S — CID 158487481

IUPAC[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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride
SMILESCCc1cccc(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)Cc3cnc[nH]3)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)Cc3cnc[nH]3)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](Cc1cnc[nH]1)C(=O)O.Cl.Cl.Cl.S
InChIInChI=1S/C37H36F4N8O2.C36H35F4N9O2.C30H28F4N6O.C7H10N2O2.3ClH.H2S/c1-4-22-7-6-8-23(5-2)33(22)49-34(28-18-48(12-10-30(28)47-49)36-44-15-25(16-45-36)37(39,40)41)31-27-9-11-43-32(27)24(14-29(31)38)19-51-35(50)21(3)13-26-17-42-20-46-26;1-3-20-6-5-7-21(4-2)32(20)49-33(26-17-48(11-9-29(26)47-49)35-44-14-23(15-45-35)36(38,39)40)30-25-8-10-43-31(25)22(12-27(30)37)18-51-34(50)28(41)13-24-16-42-19-46-24;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;1-5(7(10)11)2-6-3-8-4-9-6;;;;/h6-9,11,14-17,20-21,43H,4-5,10,12-13,18-19H2,1-3H3,(H,42,46);5-8,10,12,14-16,19,28,43H,3-4,9,11,13,17-18,41H2,1-2H3,(H,42,46);5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;3-5H,2H2,1H3,(H,8,9)(H,10,11);3*1H;1H2/t21-;28-;;5-;;;;/m00.0..../s1
InChIKeyLYQGDCHDSBPUBK-WVNGBJNSSA-N
MW2264.69 g/mol
LogP21.49
Rot. Bonds29

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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride (PubChem CID 158487481) has the molecular formula C110H114Cl3F12N25O7S and a molecular weight of 2264.69 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride
PubChem CID158487481
Molecular FormulaC110H114Cl3F12N25O7S
Molecular Weight2264.69 g/mol
Exact Mass2261.79
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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride
SMILESCCc1cccc(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)Cc3cnc[nH]3)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)Cc3cnc[nH]3)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](Cc1cnc[nH]1)C(=O)O.Cl.Cl.Cl.S
InChIInChI=1S/C37H36F4N8O2.C36H35F4N9O2.C30H28F4N6O.C7H10N2O2.3ClH.H2S/c1-4-22-7-6-8-23(5-2)33(22)49-34(28-18-48(12-10-30(28)47-49)36-44-15-25(16-45-36)37(39,40)41)31-27-9-11-43-32(27)24(14-29(31)38)19-51-35(50)21(3)13-26-17-42-20-46-26;1-3-20-6-5-7-21(4-2)32(20)49-33(26-17-48(11-9-29(26)47-49)35-44-14-23(15-45-35)36(38,39)40)30-25-8-10-43-31(25)22(12-27(30)37)18-51-34(50)28(41)13-24-16-42-19-46-24;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;1-5(7(10)11)2-6-3-8-4-9-6;;;;/h6-9,11,14-17,20-21,43H,4-5,10,12-13,18-19H2,1-3H3,(H,42,46);5-8,10,12,14-16,19,28,43H,3-4,9,11,13,17-18,41H2,1-2H3,(H,42,46);5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;3-5H,2H2,1H3,(H,8,9)(H,10,11);3*1H;1H2/t21-;28-;;5-;;;;/m00.0..../s1
InChIKeyLYQGDCHDSBPUBK-WVNGBJNSSA-N
XLogP21.49
TPSA410.08 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002264.69
LogP ≤ 521.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze [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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride with MolForge

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Related Compounds

[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-amino-3-methylpentanoate;hydrochloride
CID 139533077
[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 2-amino-3-methylpentanoate;hydrochloride
CID 139533079
(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;hydrochloride
CID 139533084
(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
CID 139533085
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;hydrochloride
CID 139533087
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
CID 139533088
(4S)-4-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;hydrochloride
CID 139533225
(4S)-4-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
CID 139533226
4-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;hydrochloride
CID 139533230
[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,3S)-2-amino-3-methylpentanoate
CID 139543380
[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-amino-3-(1H-imidazol-5-yl)propanoate
CID 139543444
[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)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139543445

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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride (CID 158487481) 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride 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)Cc3cnc[nH]3)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)Cc3cnc[nH]3)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.C[C@@H](Cc1cnc[nH]1)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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride?
The InChIKey is LYQGDCHDSBPUBK-WVNGBJNSSA-N. The full InChI is InChI=1S/C37H36F4N8O2.C36H35F4N9O2.C30H28F4N6O.C7H10N2O2.3ClH.H2S/c1-4-22-7-6-8-23(5-2)33(22)49-34(28-18-48(12-10-30(28)47-49)36-44-15-25(16-45-36)37(39,40)41)31-27-9-11-43-32(27)24(14-29(31)38)19-51-35(50)21(3)13-26-17-42-20-46-26;1-3-20-6-5-7-21(4-2)32(20)49-33(26-17-48(11-9-29(26)47-49)35-44-14-23(15-45-35)36(38,39)40)30-25-8-10-43-31(25)22(12-27(30)37)18-51-34(50)28(41)13-24-16-42-19-46-24;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;1-5(7(10)11)2-6-3-8-4-9-6;;;;/h6-9,11,14-17,20-21,43H,4-5,10,12-13,18-19H2,1-3H3,(H,42,46);5-8,10,12,14-16,19,28,43H,3-4,9,11,13,17-18,41H2,1-2H3,(H,42,46);5-8,10,12-14,35,41H,3-4,9,11,15-16H2,1-2H3;3-5H,2H2,1H3,(H,8,9)(H,10,11);3*1H;1H2/t21-;28-;;5-;;;;/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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride has a molecular weight of 2264.69 g/mol, XLogP of 21.49, 29 rotatable bonds, 9 hydrogen bond donors, and 25 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-amino-3-(1H-imidazol-5-yl)propanoate;[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)-3-(1H-imidazol-5-yl)-2-methylpropanoate;(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;sulfane;trihydrochloride is sourced from PubChem (CID 158487481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).