4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C35H32F6N10O3 — CID 158374982

IUPAC4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESO=Cc1cc2c(cc1C(F)(F)F)nc(NCCCO)c1nccn12.OCCCNc1nc2cc(C(F)(F)F)c(CNc3ccccn3)cc2n2ccnc12
InChIInChI=1S/C20H19F3N6O.C15H13F3N4O2/c21-20(22,23)14-11-15-16(10-13(14)12-27-17-4-1-2-5-24-17)29-8-7-26-19(29)18(28-15)25-6-3-9-30;16-15(17,18)10-7-11-12(6-9(10)8-24)22-4-3-20-14(22)13(21-11)19-2-1-5-23/h1-2,4-5,7-8,10-11,30H,3,6,9,12H2,(H,24,27)(H,25,28);3-4,6-8,23H,1-2,5H2,(H,19,21)
InChIKeyGVBQPBCTXRBKJL-UHFFFAOYSA-N
MW754.70 g/mol
LogP6.21
Rot. Bonds12

About 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158374982) has the molecular formula C35H32F6N10O3 and a molecular weight of 754.70 g/mol. Its IUPAC name is 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID158374982
Molecular FormulaC35H32F6N10O3
Molecular Weight754.70 g/mol
Exact Mass754.26
IUPAC Name4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESO=Cc1cc2c(cc1C(F)(F)F)nc(NCCCO)c1nccn12.OCCCNc1nc2cc(C(F)(F)F)c(CNc3ccccn3)cc2n2ccnc12
InChIInChI=1S/C20H19F3N6O.C15H13F3N4O2/c21-20(22,23)14-11-15-16(10-13(14)12-27-17-4-1-2-5-24-17)29-8-7-26-19(29)18(28-15)25-6-3-9-30;16-15(17,18)10-7-11-12(6-9(10)8-24)22-4-3-20-14(22)13(21-11)19-2-1-5-23/h1-2,4-5,7-8,10-11,30H,3,6,9,12H2,(H,24,27)(H,25,28);3-4,6-8,23H,1-2,5H2,(H,19,21)
InChIKeyGVBQPBCTXRBKJL-UHFFFAOYSA-N
XLogP6.21
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide
CID 118454008
3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118454056
2-(4-fluorophenyl)-3-imidazo[1,2-a]pyridin-6-yl-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463611
3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-piperidin-1-ylquinoxaline-6-carboxamide
CID 118463665
3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide
CID 118463764
2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide
CID 118463881
2,3-bis(4-fluorophenyl)-N-(2-imidazo[1,2-a]pyridin-3-ylethyl)quinoxaline-6-carboxamide
CID 118463882
3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide
CID 118463946
3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 123799883
US11401256, Example 45
CID 137531986
7-[[5-(4-Hydroxy-1-piperidyl)-2-pyridyl]amino]-4-[7-(trifluorometh-yl)imidazo[1,2-a]pyridin-3-yl[isoindolin-1-one
CID 156162750
7-[[5-(4-Hydroxy-1-piperidyl)-2-pyridyl]amino]-4-[6-(trifluorometh-yl)imidazo[1,2-a]pyridin-3-yl[isoindolin-1-one
CID 156162807

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158374982) is 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is O=Cc1cc2c(cc1C(F)(F)F)nc(NCCCO)c1nccn12.OCCCNc1nc2cc(C(F)(F)F)c(CNc3ccccn3)cc2n2ccnc12.
What is the InChIKey of 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is GVBQPBCTXRBKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O.C15H13F3N4O2/c21-20(22,23)14-11-15-16(10-13(14)12-27-17-4-1-2-5-24-17)29-8-7-26-19(29)18(28-15)25-6-3-9-30;16-15(17,18)10-7-11-12(6-9(10)8-24)22-4-3-20-14(22)13(21-11)19-2-1-5-23/h1-2,4-5,7-8,10-11,30H,3,6,9,12H2,(H,24,27)(H,25,28);3-4,6-8,23H,1-2,5H2,(H,19,21).
What are the key properties of 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 754.70 g/mol, XLogP of 6.21, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158374982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).