tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane

C80H91F6N13O15 — CID 159973836

IUPACtert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane
SMILESC.COc1cc2nn(C3CCN(CCOCCOc4ccc5c(c4)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.COc1cc2nn(C3CCN(CCOCCOc4ccc5c(c4)CN(C4CCC(=O)CC4=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H48F3N7O8.C38H39F3N6O7.CH4/c1-40(2,3)59-36(52)11-10-33(37(45)53)50-23-25-20-28(8-9-29(25)39(50)55)58-19-18-57-17-16-49-14-12-27(13-15-49)51-24-26-21-32(34(56-4)22-31(26)48-51)47-38(54)30-6-5-7-35(46-30)41(42,43)44;1-52-34-20-30-24(18-31(34)43-36(50)29-3-2-4-35(42-29)38(39,40)41)22-47(44-30)25-9-11-45(12-10-25)13-14-53-15-16-54-27-6-7-28-23(17-27)21-46(37(28)51)32-8-5-26(48)19-33(32)49;/h5-9,20-22,24,27,33H,10-19,23H2,1-4H3,(H2,45,53)(H,47,54);2-4,6-7,17-18,20,22,25,32H,5,8-16,19,21H2,1H3,(H,43,50);1H4
InChIKeyOEWZYMGOOWHRIQ-UHFFFAOYSA-N
MW1588.67 g/mol
LogP11.10
Rot. Bonds28

About tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane

tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane (PubChem CID 159973836) has the molecular formula C80H91F6N13O15 and a molecular weight of 1588.67 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane
PubChem CID159973836
Molecular FormulaC80H91F6N13O15
Molecular Weight1588.67 g/mol
Exact Mass1587.67
IUPAC Nametert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane
SMILESC.COc1cc2nn(C3CCN(CCOCCOc4ccc5c(c4)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.COc1cc2nn(C3CCN(CCOCCOc4ccc5c(c4)CN(C4CCC(=O)CC4=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H48F3N7O8.C38H39F3N6O7.CH4/c1-40(2,3)59-36(52)11-10-33(37(45)53)50-23-25-20-28(8-9-29(25)39(50)55)58-19-18-57-17-16-49-14-12-27(13-15-49)51-24-26-21-32(34(56-4)22-31(26)48-51)47-38(54)30-6-5-7-35(46-30)41(42,43)44;1-52-34-20-30-24(18-31(34)43-36(50)29-3-2-4-35(42-29)38(39,40)41)22-47(44-30)25-9-11-45(12-10-25)13-14-53-15-16-54-27-6-7-28-23(17-27)21-46(37(28)51)32-8-5-26(48)19-33(32)49;/h5-9,20-22,24,27,33H,10-19,23H2,1-4H3,(H2,45,53)(H,47,54);2-4,6-7,17-18,20,22,25,32H,5,8-16,19,21H2,1H3,(H,43,50);1H4
InChIKeyOEWZYMGOOWHRIQ-UHFFFAOYSA-N
XLogP11.10
TPSA325.63 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.67
LogP ≤ 511.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane with MolForge

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Related Compounds

N-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620530
N-[2-[1-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620547
US11065231, Example 62
CID 138620604
US11065231, Example 59
CID 138656689
US11065231, Example 61
CID 138656826
US11065231, Example 63
CID 138657242
US11065231, Example 64
CID 138657247
N-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448699
US20240423977, Example I-1
CID 175664342
US20240423977, Example I-2
CID 175664343
US20240423977, Example I-4
CID 175664345
US20240423977, Example I-8
CID 175664346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane?
The IUPAC name of tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane (CID 159973836) is tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane.
What is the SMILES notation for tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane?
The canonical SMILES for tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane is C.COc1cc2nn(C3CCN(CCOCCOc4ccc5c(c4)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.COc1cc2nn(C3CCN(CCOCCOc4ccc5c(c4)CN(C4CCC(=O)CC4=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane?
The InChIKey is OEWZYMGOOWHRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O8.C38H39F3N6O7.CH4/c1-40(2,3)59-36(52)11-10-33(37(45)53)50-23-25-20-28(8-9-29(25)39(50)55)58-19-18-57-17-16-49-14-12-27(13-15-49)51-24-26-21-32(34(56-4)22-31(26)48-51)47-38(54)30-6-5-7-35(46-30)41(42,43)44;1-52-34-20-30-24(18-31(34)43-36(50)29-3-2-4-35(42-29)38(39,40)41)22-47(44-30)25-9-11-45(12-10-25)13-14-53-15-16-54-27-6-7-28-23(17-27)21-46(37(28)51)32-8-5-26(48)19-33(32)49;/h5-9,20-22,24,27,33H,10-19,23H2,1-4H3,(H2,45,53)(H,47,54);2-4,6-7,17-18,20,22,25,32H,5,8-16,19,21H2,1H3,(H,43,50);1H4.
What are the key properties of tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane?
tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane has a molecular weight of 1588.67 g/mol, XLogP of 11.10, 28 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-[2-[2-[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;N-[2-[1-[2-[2-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane is sourced from PubChem (CID 159973836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).