tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C33H43F3N8O3 — CID 121373521

IUPACtert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CN(C(=O)OC(C)(C)C)CC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C33H43F3N8O3/c1-32(2,3)47-31(45)42-11-8-27-25(18-42)30(38-44(27)22-6-9-41(10-7-22)23-19-46-20-23)43-13-12-39(4)28-14-24(21-16-37-40(5)17-21)26(15-29(28)43)33(34,35)36/h14-17,22-23H,6-13,18-20H2,1-5H3
InChIKeyAUKQJWSGUGOTMO-UHFFFAOYSA-N
MW656.75 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121373521) has the molecular formula C33H43F3N8O3 and a molecular weight of 656.75 g/mol. Its IUPAC name is tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121373521
Molecular FormulaC33H43F3N8O3
Molecular Weight656.75 g/mol
Exact Mass656.34
IUPAC Nametert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CN(C(=O)OC(C)(C)C)CC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C33H43F3N8O3/c1-32(2,3)47-31(45)42-11-8-27-25(18-42)30(38-44(27)22-6-9-41(10-7-22)23-19-46-20-23)43-13-12-39(4)28-14-24(21-16-37-40(5)17-21)26(15-29(28)43)33(34,35)36/h14-17,22-23H,6-13,18-20H2,1-5H3
InChIKeyAUKQJWSGUGOTMO-UHFFFAOYSA-N
XLogP5.22
TPSA84.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121373521) is tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CN(C(=O)OC(C)(C)C)CC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21.
What is the InChIKey of tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is AUKQJWSGUGOTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N8O3/c1-32(2,3)47-31(45)42-11-8-27-25(18-42)30(38-44(27)22-6-9-41(10-7-22)23-19-46-20-23)43-13-12-39(4)28-14-24(21-16-37-40(5)17-21)26(15-29(28)43)33(34,35)36/h14-17,22-23H,6-13,18-20H2,1-5H3.
What are the key properties of tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 656.75 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121373521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).