tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone

C75H98F2N14O10Si — CID 158140873

About tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone

tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 158140873) has the molecular formula C75H98F2N14O10Si and a molecular weight of 1421.78 g/mol. Its IUPAC name is tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
• PubChem CID: 158140873
• Molecular Formula: C75H98F2N14O10Si
• Molecular Weight: 1421.78 g/mol
• Exact Mass: 1420.73
• IUPAC Name: tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
• SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN[C@H](C(=O)N3CCNC[C@@H]3C)C4)n[nH]c2c1.CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)C4)nn(C3CCCCO3)c2c1
• InChI: InChI=1S/C48H68FN7O8Si.C27H30FN7O2/c1-12-31-24-40(57)35(49)25-34(31)32-16-17-33-37(23-32)56(41-15-13-14-20-62-41)51-42(33)43-50-36-26-38(44(58)53-19-18-52(27-30(53)2)45(59)63-47(3,4)5)54(46(60)64-48(6,7)8)28-39(36)55(43)29-61-21-22-65(9,10)11;1-3-15-9-24(36)19(28)10-18(15)16-4-5-17-20(8-16)33-34-25(17)26-31-21-11-22(30-13-23(21)32-26)27(37)35-7-6-29-12-14(35)2/h16-17,23-25,30,38,41,57H,12-15,18-22,26-29H2,1-11H3;4-5,8-10,14,22,29-30,36H,3,6-7,11-13H2,1-2H3,(H,31,32)(H,33,34)/t30-,38-,41?;14-,22-/m00/s1
• InChIKey: FTXPJLRCCRZNDF-BKSVHIBPSA-N
• XLogP: 11.98
• TPSA: 275.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1421.78
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone?

The IUPAC name of tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone (CID 158140873) is tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone.

What is the SMILES notation for tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone?

The canonical SMILES for tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN[C@H](C(=O)N3CCNC[C@@H]3C)C4)n[nH]c2c1.CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)C4)nn(C3CCCCO3)c2c1.

What is the InChIKey of tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone?

The InChIKey is FTXPJLRCCRZNDF-BKSVHIBPSA-N. The full InChI is InChI=1S/C48H68FN7O8Si.C27H30FN7O2/c1-12-31-24-40(57)35(49)25-34(31)32-16-17-33-37(23-32)56(41-15-13-14-20-62-41)51-42(33)43-50-36-26-38(44(58)53-19-18-52(27-30(53)2)45(59)63-47(3,4)5)54(46(60)64-48(6,7)8)28-39(36)55(43)29-61-21-22-65(9,10)11;1-3-15-9-24(36)19(28)10-18(15)16-4-5-17-20(8-16)33-34-25(17)26-31-21-11-22(30-13-23(21)32-26)27(37)35-7-6-29-12-14(35)2/h16-17,23-25,30,38,41,57H,12-15,18-22,26-29H2,1-11H3;4-5,8-10,14,22,29-30,36H,3,6-7,11-13H2,1-2H3,(H,31,32)(H,33,34)/t30-,38-,41?;14-,22-/m00/s1.

What are the key properties of tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone?

tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 1421.78 g/mol, XLogP of 11.98, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 158140873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).