bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate

C48H44F6N6O6 — CID 87151127

IUPACbis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate
SMILESCN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]c(C(F)(F)F)c(OC(=O)/C=C/C(=O)Oc5c(C(F)(F)F)[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)cn7)cc56)c4c3)nc1)C2
InChIInChI=1S/C48H44F6N6O6/c1-59-27-5-6-28(59)20-33(19-27)63-31-9-13-37(55-23-31)25-3-11-39-35(17-25)43(45(57-39)47(49,50)51)65-41(61)15-16-42(62)66-44-36-18-26(4-12-40(36)58-46(44)48(52,53)54)38-14-10-32(24-56-38)64-34-21-29-7-8-30(22-34)60(29)2/h3-4,9-18,23-24,27-30,33-34,57-58H,5-8,19-22H2,1-2H3/b16-15+
InChIKeyABFFYRIGWKOARE-FOCLMDBBSA-N
MW914.90 g/mol
LogP9.89
Rot. Bonds10

About bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate

bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 87151127) has the molecular formula C48H44F6N6O6 and a molecular weight of 914.90 g/mol. Its IUPAC name is bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate
PubChem CID87151127
Molecular FormulaC48H44F6N6O6
Molecular Weight914.90 g/mol
Exact Mass914.32
IUPAC Namebis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate
SMILESCN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]c(C(F)(F)F)c(OC(=O)/C=C/C(=O)Oc5c(C(F)(F)F)[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)cn7)cc56)c4c3)nc1)C2
InChIInChI=1S/C48H44F6N6O6/c1-59-27-5-6-28(59)20-33(19-27)63-31-9-13-37(55-23-31)25-3-11-39-35(17-25)43(45(57-39)47(49,50)51)65-41(61)15-16-42(62)66-44-36-18-26(4-12-40(36)58-46(44)48(52,53)54)38-14-10-32(24-56-38)64-34-21-29-7-8-30(22-34)60(29)2/h3-4,9-18,23-24,27-30,33-34,57-58H,5-8,19-22H2,1-2H3/b16-15+
InChIKeyABFFYRIGWKOARE-FOCLMDBBSA-N
XLogP9.89
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.90
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate (CID 87151127) is bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate is CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]c(C(F)(F)F)c(OC(=O)/C=C/C(=O)Oc5c(C(F)(F)F)[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)cn7)cc56)c4c3)nc1)C2.
What is the InChIKey of bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate?
The InChIKey is ABFFYRIGWKOARE-FOCLMDBBSA-N. The full InChI is InChI=1S/C48H44F6N6O6/c1-59-27-5-6-28(59)20-33(19-27)63-31-9-13-37(55-23-31)25-3-11-39-35(17-25)43(45(57-39)47(49,50)51)65-41(61)15-16-42(62)66-44-36-18-26(4-12-40(36)58-46(44)48(52,53)54)38-14-10-32(24-56-38)64-34-21-29-7-8-30(22-34)60(29)2/h3-4,9-18,23-24,27-30,33-34,57-58H,5-8,19-22H2,1-2H3/b16-15+.
What are the key properties of bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate?
bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate has a molecular weight of 914.90 g/mol, XLogP of 9.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 87151127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).