1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H34F5N7O — CID 121372842

IUPAC1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C29H34F5N7O/c1-18(42)39-11-7-25-24(16-39)28(36-41(25)21-5-9-38(10-6-21)17-29(32,33)34)40-8-3-4-19-12-22(20-14-35-37(2)15-20)23(27(30)31)13-26(19)40/h12-15,21,27H,3-11,16-17H2,1-2H3
InChIKeyLXBMLEJQKCLZMQ-UHFFFAOYSA-N
MW591.63 g/mol
LogP5.41
Rot. Bonds5

About 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372842) has the molecular formula C29H34F5N7O and a molecular weight of 591.63 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372842
Molecular FormulaC29H34F5N7O
Molecular Weight591.63 g/mol
Exact Mass591.27
IUPAC Name1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C29H34F5N7O/c1-18(42)39-11-7-25-24(16-39)28(36-41(25)21-5-9-38(10-6-21)17-29(32,33)34)40-8-3-4-19-12-22(20-14-35-37(2)15-20)23(27(30)31)13-26(19)40/h12-15,21,27H,3-11,16-17H2,1-2H3
InChIKeyLXBMLEJQKCLZMQ-UHFFFAOYSA-N
XLogP5.41
TPSA62.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372842) is 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(F)(F)F)CC2)C1.
What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is LXBMLEJQKCLZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N7O/c1-18(42)39-11-7-25-24(16-39)28(36-41(25)21-5-9-38(10-6-21)17-29(32,33)34)40-8-3-4-19-12-22(20-14-35-37(2)15-20)23(27(30)31)13-26(19)40/h12-15,21,27H,3-11,16-17H2,1-2H3.
What are the key properties of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 591.63 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).