N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C26H30F3N7O3 — CID 121372966

IUPACN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCOc4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C26H30F3N7O3/c1-30-25(37)34-6-3-21-19(15-34)24(32-36(21)17-4-8-38-9-5-17)35-7-10-39-23-11-18(16-13-31-33(2)14-16)20(12-22(23)35)26(27,28)29/h11-14,17H,3-10,15H2,1-2H3,(H,30,37)
InChIKeyNHIBXSGIZIACOV-UHFFFAOYSA-N
MW545.57 g/mol
LogP3.88
Rot. Bonds3

About N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121372966) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121372966
Molecular FormulaC26H30F3N7O3
Molecular Weight545.57 g/mol
Exact Mass545.24
IUPAC NameN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCOc4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C26H30F3N7O3/c1-30-25(37)34-6-3-21-19(15-34)24(32-36(21)17-4-8-38-9-5-17)35-7-10-39-23-11-18(16-13-31-33(2)14-16)20(12-22(23)35)26(27,28)29/h11-14,17H,3-10,15H2,1-2H3,(H,30,37)
InChIKeyNHIBXSGIZIACOV-UHFFFAOYSA-N
XLogP3.88
TPSA89.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121372966) is N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCOc4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is NHIBXSGIZIACOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c1-30-25(37)34-6-3-21-19(15-34)24(32-36(21)17-4-8-38-9-5-17)35-7-10-39-23-11-18(16-13-31-33(2)14-16)20(12-22(23)35)26(27,28)29/h11-14,17H,3-10,15H2,1-2H3,(H,30,37).
What are the key properties of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121372966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).