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

C22H18F3N7O — CID 59333291

IUPAC3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4cccnc4)n[nH]3)cnc12
InChIInChI=1S/C22H18F3N7O/c23-22(24,25)14-4-5-18-16(9-14)29-20(27-7-2-8-33)21-28-12-19(32(18)21)17-10-15(30-31-17)13-3-1-6-26-11-13/h1,3-6,9-12,33H,2,7-8H2,(H,27,29)(H,30,31)
InChIKeyZDNUAHVEROWBPG-UHFFFAOYSA-N
MW453.43 g/mol
LogP4.15
Rot. Bonds6

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

3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 59333291) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID59333291
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4cccnc4)n[nH]3)cnc12
InChIInChI=1S/C22H18F3N7O/c23-22(24,25)14-4-5-18-16(9-14)29-20(27-7-2-8-33)21-28-12-19(32(18)21)17-10-15(30-31-17)13-3-1-6-26-11-13/h1,3-6,9-12,33H,2,7-8H2,(H,27,29)(H,30,31)
InChIKeyZDNUAHVEROWBPG-UHFFFAOYSA-N
XLogP4.15
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 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) is 3-[[1-(3-pyridin-3-yl-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-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4cccnc4)n[nH]3)cnc12.
What is the InChIKey of 3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is ZDNUAHVEROWBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c23-22(24,25)14-4-5-18-16(9-14)29-20(27-7-2-8-33)21-28-12-19(32(18)21)17-10-15(30-31-17)13-3-1-6-26-11-13/h1,3-6,9-12,33H,2,7-8H2,(H,27,29)(H,30,31).
What are the key properties of 3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 453.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 59333291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).