3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C34H32BBrF6N12O4 — CID 158138559

IUPAC3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOB(O)c1ccn[nH]1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
InChIInChI=1S/C17H15F3N6O.C14H12BrF3N4O.C3H5BN2O2/c18-17(19,20)10-2-3-13-12(8-10)24-15(21-5-1-7-27)16-22-9-14(26(13)16)11-4-6-23-25-11;15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13;7-4(8)3-1-2-5-6-3/h2-4,6,8-9,27H,1,5,7H2,(H,21,24)(H,23,25);2-3,6-7,23H,1,4-5H2,(H,19,21);1-2,7-8H,(H,5,6)
InChIKeyFTQSVZGJEGVXRA-UHFFFAOYSA-N
MW877.41 g/mol
LogP4.63
Rot. Bonds10

About 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158138559) has the molecular formula C34H32BBrF6N12O4 and a molecular weight of 877.41 g/mol. Its IUPAC name is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID158138559
Molecular FormulaC34H32BBrF6N12O4
Molecular Weight877.41 g/mol
Exact Mass876.19
IUPAC Name3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOB(O)c1ccn[nH]1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
InChIInChI=1S/C17H15F3N6O.C14H12BrF3N4O.C3H5BN2O2/c18-17(19,20)10-2-3-13-12(8-10)24-15(21-5-1-7-27)16-22-9-14(26(13)16)11-4-6-23-25-11;15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13;7-4(8)3-1-2-5-6-3/h2-4,6,8-9,27H,1,5,7H2,(H,21,24)(H,23,25);2-3,6-7,23H,1,4-5H2,(H,19,21);1-2,7-8H,(H,5,6)
InChIKeyFTQSVZGJEGVXRA-UHFFFAOYSA-N
XLogP4.63
TPSA222.72 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.41
LogP ≤ 54.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 24948433
3-{[1-(1H-pyrazol-5-yl)-7-(2-[trifluoromethyl]phenyl)imidazo[1,2-a]quinoxalin-4-yl]amino}propan-1-ol
CID 25120170
3-[[1-(4-methyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25120878
3-({1-[3-tert-butyl-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl}amino)propan-1-ol
CID 25120880
3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333291
3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333296
3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333321
3-({1-[3-methyl-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl}amino)propan-1-ol
CID 59333339
3-[[1-(1H-pyrazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333364
3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate
CID 68665211
dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate
CID 71055617
1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-6-(2-methyl-4-pyridinyl)-N-(1H-pyrazol-5-yl)benzimidazol-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 157769957

Frequently Asked Questions

What is the IUPAC name of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158138559) is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OB(O)c1ccn[nH]1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12.
What is the InChIKey of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is FTQSVZGJEGVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O.C14H12BrF3N4O.C3H5BN2O2/c18-17(19,20)10-2-3-13-12(8-10)24-15(21-5-1-7-27)16-22-9-14(26(13)16)11-4-6-23-25-11;15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13;7-4(8)3-1-2-5-6-3/h2-4,6,8-9,27H,1,5,7H2,(H,21,24)(H,23,25);2-3,6-7,23H,1,4-5H2,(H,19,21);1-2,7-8H,(H,5,6).
What are the key properties of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 877.41 g/mol, XLogP of 4.63, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;1H-pyrazol-5-ylboronic acid;3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158138559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).