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-carboxylic acid

C29H35F3N8O3 — CID 121365536

IUPAC3-[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-carboxylic acid
SMILESCN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CN(C(=O)O)CC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C29H35F3N8O3/c1-35-9-10-39(26-12-23(29(30,31)32)21(11-25(26)35)18-13-33-36(2)14-18)27-22-15-38(28(41)42)8-5-24(22)40(34-27)19-3-6-37(7-4-19)20-16-43-17-20/h11-14,19-20H,3-10,15-17H2,1-2H3,(H,41,42)
InChIKeyDXPOCBWTURGNIO-UHFFFAOYSA-N
MW600.65 g/mol
LogP3.96
Rot. Bonds4

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 121365536) has the molecular formula C29H35F3N8O3 and a molecular weight of 600.65 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name3-[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-carboxylic acid
PubChem CID121365536
Molecular FormulaC29H35F3N8O3
Molecular Weight600.65 g/mol
Exact Mass600.28
IUPAC Name3-[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-carboxylic acid
SMILESCN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CN(C(=O)O)CC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C29H35F3N8O3/c1-35-9-10-39(26-12-23(29(30,31)32)21(11-25(26)35)18-13-33-36(2)14-18)27-22-15-38(28(41)42)8-5-24(22)40(34-27)19-3-6-37(7-4-19)20-16-43-17-20/h11-14,19-20H,3-10,15-17H2,1-2H3,(H,41,42)
InChIKeyDXPOCBWTURGNIO-UHFFFAOYSA-N
XLogP3.96
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 121365536) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CN(C(=O)O)CC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is DXPOCBWTURGNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O3/c1-35-9-10-39(26-12-23(29(30,31)32)21(11-25(26)35)18-13-33-36(2)14-18)27-22-15-38(28(41)42)8-5-24(22)40(34-27)19-3-6-37(7-4-19)20-16-43-17-20/h11-14,19-20H,3-10,15-17H2,1-2H3,(H,41,42).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 600.65 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 121365536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).