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

C27H33F2N7O3 — CID 121372815

IUPAC3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(OC(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C27H33F2N7O3/c1-30-27(37)34-9-5-22-21(16-34)25(32-36(22)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)24(13-23(17)35)39-26(28)29/h12-15,19,26H,3-11,16H2,1-2H3,(H,30,37)
InChIKeyXOFQIWTUDAROBT-UHFFFAOYSA-N
MW541.60 g/mol
LogP4.02
Rot. Bonds5

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

3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121372815) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121372815
Molecular FormulaC27H33F2N7O3
Molecular Weight541.60 g/mol
Exact Mass541.26
IUPAC Name3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(OC(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C27H33F2N7O3/c1-30-27(37)34-9-5-22-21(16-34)25(32-36(22)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)24(13-23(17)35)39-26(28)29/h12-15,19,26H,3-11,16H2,1-2H3,(H,30,37)
InChIKeyXOFQIWTUDAROBT-UHFFFAOYSA-N
XLogP4.02
TPSA89.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.02
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 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121372815) is 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(OC(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is XOFQIWTUDAROBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-30-27(37)34-9-5-22-21(16-34)25(32-36(22)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)24(13-23(17)35)39-26(28)29/h12-15,19,26H,3-11,16H2,1-2H3,(H,30,37).
What are the key properties of 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121372815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).