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

C48H46F6N8O4 — CID 87184441

IUPACbis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate
SMILESCN1C2CCC1(OC(=O)/C=C/C(=O)OC13CCC(CC(Nc4cncc(-c5ccc6[nH]c(C(F)(F)F)cc6c5)c4)C1)N3C)CC(Nc1cncc(-c3ccc4[nH]c(C(F)(F)F)cc4c3)c1)C2
InChIInChI=1S/C48H46F6N8O4/c1-61-37-9-11-45(61,21-33(19-37)57-35-15-31(23-55-25-35)27-3-5-39-29(13-27)17-41(59-39)47(49,50)51)65-43(63)7-8-44(64)66-46-12-10-38(62(46)2)20-34(22-46)58-36-16-32(24-56-26-36)28-4-6-40-30(14-28)18-42(60-40)48(52,53)54/h3-8,13-18,23-26,33-34,37-38,57-60H,9-12,19-22H2,1-2H3/b8-7+
InChIKeyVLFYVYFDZKMBAN-BQYQJAHWSA-N
MW912.94 g/mol
LogP9.88
Rot. Bonds10

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

bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate (PubChem CID 87184441) has the molecular formula C48H46F6N8O4 and a molecular weight of 912.94 g/mol. Its IUPAC name is bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate
PubChem CID87184441
Molecular FormulaC48H46F6N8O4
Molecular Weight912.94 g/mol
Exact Mass912.35
IUPAC Namebis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate
SMILESCN1C2CCC1(OC(=O)/C=C/C(=O)OC13CCC(CC(Nc4cncc(-c5ccc6[nH]c(C(F)(F)F)cc6c5)c4)C1)N3C)CC(Nc1cncc(-c3ccc4[nH]c(C(F)(F)F)cc4c3)c1)C2
InChIInChI=1S/C48H46F6N8O4/c1-61-37-9-11-45(61,21-33(19-37)57-35-15-31(23-55-25-35)27-3-5-39-29(13-27)17-41(59-39)47(49,50)51)65-43(63)7-8-44(64)66-46-12-10-38(62(46)2)20-34(22-46)58-36-16-32(24-56-26-36)28-4-6-40-30(14-28)18-42(60-40)48(52,53)54/h3-8,13-18,23-26,33-34,37-38,57-60H,9-12,19-22H2,1-2H3/b8-7+
InChIKeyVLFYVYFDZKMBAN-BQYQJAHWSA-N
XLogP9.88
TPSA140.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.94
LogP ≤ 59.88
H-Bond Donors ≤ 54
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[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate (CID 87184441) is bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate is CN1C2CCC1(OC(=O)/C=C/C(=O)OC13CCC(CC(Nc4cncc(-c5ccc6[nH]c(C(F)(F)F)cc6c5)c4)C1)N3C)CC(Nc1cncc(-c3ccc4[nH]c(C(F)(F)F)cc4c3)c1)C2.
What is the InChIKey of bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate?
The InChIKey is VLFYVYFDZKMBAN-BQYQJAHWSA-N. The full InChI is InChI=1S/C48H46F6N8O4/c1-61-37-9-11-45(61,21-33(19-37)57-35-15-31(23-55-25-35)27-3-5-39-29(13-27)17-41(59-39)47(49,50)51)65-43(63)7-8-44(64)66-46-12-10-38(62(46)2)20-34(22-46)58-36-16-32(24-56-26-36)28-4-6-40-30(14-28)18-42(60-40)48(52,53)54/h3-8,13-18,23-26,33-34,37-38,57-60H,9-12,19-22H2,1-2H3/b8-7+.
What are the key properties of bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate?
bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate has a molecular weight of 912.94 g/mol, XLogP of 9.88, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[8-methyl-3-[[5-[2-(trifluoromethyl)-1H-indol-5-yl]-3-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 87184441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).