5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide

C80H83F3N20O7 — CID 167156709

About 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide

5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide (PubChem CID 167156709) has the molecular formula C80H83F3N20O7 and a molecular weight of 1493.67 g/mol. Its IUPAC name is 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide
• PubChem CID: 167156709
• Molecular Formula: C80H83F3N20O7
• Molecular Weight: 1493.67 g/mol
• Exact Mass: 1492.67
• IUPAC Name: 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide
• SMILES: COc1cc2nn(C3CCC(CN4C5CCC4(C46CCC(CN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)C4)N6CC4CCC(n6cc7cc(NCc8cccc(C(F)(F)F)n8)ncc7n6)CC4)CN(c4cccc6c(N7CCC(=O)NC7=O)cncc46)C5)CC3)cc2cc1NC(=O)c1cncc(C#N)c1
• InChI: InChI=1S/C80H83F3N20O7/c1-95-73-64(9-5-10-65(73)103(77(95)109)66-20-21-71(104)91-75(66)107)97-44-57-23-26-79(46-97,100(57)40-48-14-18-55(19-15-48)102-42-52-30-70(88-37-62(52)94-102)87-35-53-6-3-11-69(89-53)80(81,82)83)78-25-22-56(43-96(45-78)63-8-4-7-58-59(63)36-86-38-67(58)98-27-24-72(105)92-76(98)108)99(78)39-47-12-16-54(17-13-47)101-41-51-29-61(68(110-2)31-60(51)93-101)90-74(106)50-28-49(32-84)33-85-34-50/h3-11,28-31,33-34,36-38,41-42,47-48,54-57,66,87H,12-27,35,39-40,43-46H2,1-2H3,(H,90,106)(H,91,104,107)(H,92,105,108)
• InChIKey: LDRGJSJMMYGDBR-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 296.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.67
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide?

The IUPAC name of 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide (CID 167156709) is 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide is COc1cc2nn(C3CCC(CN4C5CCC4(C46CCC(CN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)C4)N6CC4CCC(n6cc7cc(NCc8cccc(C(F)(F)F)n8)ncc7n6)CC4)CN(c4cccc6c(N7CCC(=O)NC7=O)cncc46)C5)CC3)cc2cc1NC(=O)c1cncc(C#N)c1.

What is the InChIKey of 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide?

The InChIKey is LDRGJSJMMYGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H83F3N20O7/c1-95-73-64(9-5-10-65(73)103(77(95)109)66-20-21-71(104)91-75(66)107)97-44-57-23-26-79(46-97,100(57)40-48-14-18-55(19-15-48)102-42-52-30-70(88-37-62(52)94-102)87-35-53-6-3-11-69(89-53)80(81,82)83)78-25-22-56(43-96(45-78)63-8-4-7-58-59(63)36-86-38-67(58)98-27-24-72(105)92-76(98)108)99(78)39-47-12-16-54(17-13-47)101-41-51-29-61(68(110-2)31-60(51)93-101)90-74(106)50-28-49(32-84)33-85-34-50/h3-11,28-31,33-34,36-38,41-42,47-48,54-57,66,87H,12-27,35,39-40,43-46H2,1-2H3,(H,90,106)(H,91,104,107)(H,92,105,108).

What are the key properties of 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide?

5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide has a molecular weight of 1493.67 g/mol, XLogP of 10.57, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-8-[[4-[5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]pyrazolo[3,4-c]pyridin-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167156709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).