N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C81H84F6N18O8 — CID 167156493

IUPACN-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc2nn([C@@H]3CC[C@@H](CN4CCN(c5cccc6c5n(C5CC5)c(=O)n6C5CCC(=O)NC5=O)CC4)C(C4C[C@H](n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)c(C)cc6n5)CC[C@H]4CN4C[C@@H]5C[C@H]4CN5c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C81H84F6N18O8/c1-43-30-60-47(32-58(43)90-74(108)56-8-4-14-68(88-56)80(82,83)84)39-101(94-60)50-18-16-45(37-97-26-28-98(29-27-97)62-10-6-13-65-73(62)103(49-20-21-49)79(113)105(65)67-23-25-71(107)93-77(67)111)54(35-50)55-36-51(102-40-48-33-59(44(2)31-61(48)95-102)91-75(109)57-9-5-15-69(89-57)81(85,86)87)19-17-46(55)38-99-41-53-34-52(99)42-100(53)63-11-7-12-64-72(63)96(3)78(112)104(64)66-22-24-70(106)92-76(66)110/h4-15,30-33,39-40,45-46,49-55,66-67H,16-29,34-38,41-42H2,1-3H3,(H,90,108)(H,91,109)(H,92,106,110)(H,93,107,111)/t45-,46-,50+,51+,52-,53-,54?,55?,66?,67?/m0/s1
InChIKeyRZHYQPZVDWGNDN-AFUIGCGMSA-N
MW1551.67 g/mol
LogP10.80
Rot. Bonds16

About N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156493) has the molecular formula C81H84F6N18O8 and a molecular weight of 1551.67 g/mol. Its IUPAC name is N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID167156493
Molecular FormulaC81H84F6N18O8
Molecular Weight1551.67 g/mol
Exact Mass1550.66
IUPAC NameN-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc2nn([C@@H]3CC[C@@H](CN4CCN(c5cccc6c5n(C5CC5)c(=O)n6C5CCC(=O)NC5=O)CC4)C(C4C[C@H](n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)c(C)cc6n5)CC[C@H]4CN4C[C@@H]5C[C@H]4CN5c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C81H84F6N18O8/c1-43-30-60-47(32-58(43)90-74(108)56-8-4-14-68(88-56)80(82,83)84)39-101(94-60)50-18-16-45(37-97-26-28-98(29-27-97)62-10-6-13-65-73(62)103(49-20-21-49)79(113)105(65)67-23-25-71(107)93-77(67)111)54(35-50)55-36-51(102-40-48-33-59(44(2)31-61(48)95-102)91-75(109)57-9-5-15-69(89-57)81(85,86)87)19-17-46(55)38-99-41-53-34-52(99)42-100(53)63-11-7-12-64-72(63)96(3)78(112)104(64)66-22-24-70(106)92-76(66)110/h4-15,30-33,39-40,45-46,49-55,66-67H,16-29,34-38,41-42H2,1-3H3,(H,90,108)(H,91,109)(H,92,106,110)(H,93,107,111)/t45-,46-,50+,51+,52-,53-,54?,55?,66?,67?/m0/s1
InChIKeyRZHYQPZVDWGNDN-AFUIGCGMSA-N
XLogP10.80
TPSA278.78 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.67
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156493) is N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc2nn([C@@H]3CC[C@@H](CN4CCN(c5cccc6c5n(C5CC5)c(=O)n6C5CCC(=O)NC5=O)CC4)C(C4C[C@H](n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)c(C)cc6n5)CC[C@H]4CN4C[C@@H]5C[C@H]4CN5c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is RZHYQPZVDWGNDN-AFUIGCGMSA-N. The full InChI is InChI=1S/C81H84F6N18O8/c1-43-30-60-47(32-58(43)90-74(108)56-8-4-14-68(88-56)80(82,83)84)39-101(94-60)50-18-16-45(37-97-26-28-98(29-27-97)62-10-6-13-65-73(62)103(49-20-21-49)79(113)105(65)67-23-25-71(107)93-77(67)111)54(35-50)55-36-51(102-40-48-33-59(44(2)31-61(48)95-102)91-75(109)57-9-5-15-69(89-57)81(85,86)87)19-17-46(55)38-99-41-53-34-52(99)42-100(53)63-11-7-12-64-72(63)96(3)78(112)104(64)66-22-24-70(106)92-76(66)110/h4-15,30-33,39-40,45-46,49-55,66-67H,16-29,34-38,41-42H2,1-3H3,(H,90,108)(H,91,109)(H,92,106,110)(H,93,107,111)/t45-,46-,50+,51+,52-,53-,54?,55?,66?,67?/m0/s1.
What are the key properties of N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1551.67 g/mol, XLogP of 10.80, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,4R)-4-[[4-[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]-3-[(2R,5R)-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-[6-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).