2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide

C51H70N8O2 — CID 90738676

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(CCC#N)CCCC)cc2)cc1
InChIInChI=1S/C51H70N8O2/c1-12-16-18-19-21-43(61-42-31-24-37(50(8,9)14-3)35-41(42)51(10,11)15-4)48(60)54-39-25-22-36(23-26-39)46-55-47-44(45(49(5,6)7)56-59(47)57-46)53-38-27-29-40(30-28-38)58(33-17-13-2)34-20-32-52/h22-31,35,43H,12-21,33-34H2,1-11H3,(H,54,60)/b53-44-
InChIKeyOETMRCGKYKRBMO-VIVIGYJNSA-N
MW827.17 g/mol
LogP12.58
Rot. Bonds21

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide (PubChem CID 90738676) has the molecular formula C51H70N8O2 and a molecular weight of 827.17 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
PubChem CID90738676
Molecular FormulaC51H70N8O2
Molecular Weight827.17 g/mol
Exact Mass826.56
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(CCC#N)CCCC)cc2)cc1
InChIInChI=1S/C51H70N8O2/c1-12-16-18-19-21-43(61-42-31-24-37(50(8,9)14-3)35-41(42)51(10,11)15-4)48(60)54-39-25-22-36(23-26-39)46-55-47-44(45(49(5,6)7)56-59(47)57-46)53-38-27-29-40(30-28-38)58(33-17-13-2)34-20-32-52/h22-31,35,43H,12-21,33-34H2,1-11H3,(H,54,60)/b53-44-
InChIKeyOETMRCGKYKRBMO-VIVIGYJNSA-N
XLogP12.58
TPSA120.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.17
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
CID 59912352
6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole
CID 21351149
3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
CID 58776973
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenyl-1H-imidazol-5-yl)phenyl]hexanamide
CID 14670499
2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol
CID 58693447
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate
CID 59705946
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid
CID 58776945
N-(3-amino-4-hydroxyphenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-hydroxyhexanamide
CID 57203285
2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine
CID 58856849

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide (CID 90738676) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide is CCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(CCC#N)CCCC)cc2)cc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide?
The InChIKey is OETMRCGKYKRBMO-VIVIGYJNSA-N. The full InChI is InChI=1S/C51H70N8O2/c1-12-16-18-19-21-43(61-42-31-24-37(50(8,9)14-3)35-41(42)51(10,11)15-4)48(60)54-39-25-22-36(23-26-39)46-55-47-44(45(49(5,6)7)56-59(47)57-46)53-38-27-29-40(30-28-38)58(33-17-13-2)34-20-32-52/h22-31,35,43H,12-21,33-34H2,1-11H3,(H,54,60)/b53-44-.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide has a molecular weight of 827.17 g/mol, XLogP of 12.58, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide is sourced from PubChem (CID 90738676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).