[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)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C46H56F4N8O6 — CID 139543358

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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[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)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 139543358) has the molecular formula C46H56F4N8O6 and a molecular weight of 893.00 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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 139543358
• Molecular Formula: C46H56F4N8O6
• Molecular Weight: 893.00 g/mol
• Exact Mass: 892.43
• 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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C46H56F4N8O6/c1-9-27-14-13-15-28(10-2)38(27)58-39(32-25-57(21-18-34(32)56-58)41-53-23-30(24-54-41)46(48,49)50)36-31-17-20-51-37(31)29(22-33(36)47)26-62-40(59)35(55-43(61)64-45(6,7)8)16-11-12-19-52-42(60)63-44(3,4)5/h13-15,17,20,22-24,35,51H,9-12,16,18-19,21,25-26H2,1-8H3,(H,52,60)(H,55,61)/t35-/m0/s1
• InChIKey: JGXXIGMYXBMXJI-DHUJRADRSA-N
• XLogP: 9.29
• TPSA: 165.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.00
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 139543358) 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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.

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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is JGXXIGMYXBMXJI-DHUJRADRSA-N. The full InChI is InChI=1S/C46H56F4N8O6/c1-9-27-14-13-15-28(10-2)38(27)58-39(32-25-57(21-18-34(32)56-58)41-53-23-30(24-54-41)46(48,49)50)36-31-17-20-51-37(31)29(22-33(36)47)26-62-40(59)35(55-43(61)64-45(6,7)8)16-11-12-19-52-42(60)63-44(3,4)5/h13-15,17,20,22-24,35,51H,9-12,16,18-19,21,25-26H2,1-8H3,(H,52,60)(H,55,61)/t35-/m0/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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[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)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 893.00 g/mol, XLogP of 9.29, 14 rotatable bonds, 3 hydrogen bond donors, and 11 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]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 139543358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).