N-methyl-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-carboxamide

C30H38F3N9O2 — CID 121373317

IUPACN-methyl-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-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCN(C)c4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCN(C3COC3)CC2)C1
InChIInChI=1S/C30H38F3N9O2/c1-34-29(43)40-9-6-25-23(16-40)28(36-42(25)20-4-7-39(8-5-20)21-17-44-18-21)41-11-10-37(2)26-12-22(19-14-35-38(3)15-19)24(13-27(26)41)30(31,32)33/h12-15,20-21H,4-11,16-18H2,1-3H3,(H,34,43)
InChIKeyZZZVLDJWNKWIBB-UHFFFAOYSA-N
MW613.69 g/mol
LogP3.62
Rot. Bonds4

About N-methyl-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-carboxamide

N-methyl-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-carboxamide (PubChem CID 121373317) has the molecular formula C30H38F3N9O2 and a molecular weight of 613.69 g/mol. Its IUPAC name is N-methyl-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-carboxamide.

Molecular Properties

Compound NameN-methyl-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-carboxamide
PubChem CID121373317
Molecular FormulaC30H38F3N9O2
Molecular Weight613.69 g/mol
Exact Mass613.31
IUPAC NameN-methyl-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-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCN(C)c4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCN(C3COC3)CC2)C1
InChIInChI=1S/C30H38F3N9O2/c1-34-29(43)40-9-6-25-23(16-40)28(36-42(25)20-4-7-39(8-5-20)21-17-44-18-21)41-11-10-37(2)26-12-22(19-14-35-38(3)15-19)24(13-27(26)41)30(31,32)33/h12-15,20-21H,4-11,16-18H2,1-3H3,(H,34,43)
InChIKeyZZZVLDJWNKWIBB-UHFFFAOYSA-N
XLogP3.62
TPSA86.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.62
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 N-methyl-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-carboxamide?
The IUPAC name of N-methyl-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-carboxamide (CID 121373317) is N-methyl-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-carboxamide.
What is the SMILES notation for N-methyl-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-carboxamide?
The canonical SMILES for N-methyl-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-carboxamide is CNC(=O)N1CCc2c(c(N3CCN(C)c4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCN(C3COC3)CC2)C1.
What is the InChIKey of N-methyl-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-carboxamide?
The InChIKey is ZZZVLDJWNKWIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N9O2/c1-34-29(43)40-9-6-25-23(16-40)28(36-42(25)20-4-7-39(8-5-20)21-17-44-18-21)41-11-10-37(2)26-12-22(19-14-35-38(3)15-19)24(13-27(26)41)30(31,32)33/h12-15,20-21H,4-11,16-18H2,1-3H3,(H,34,43).
What are the key properties of N-methyl-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-carboxamide?
N-methyl-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-carboxamide has a molecular weight of 613.69 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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-carboxamide is sourced from PubChem (CID 121373317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).