1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C27H32F3N7O3S — CID 121373768

IUPAC1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn[nH]c5)c(C(F)(F)F)cc43)nn2C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C27H32F3N7O3S/c1-17(38)34-9-7-24-22(16-34)26(33-37(24)20-5-10-35(11-6-20)41(2,39)40)36-8-3-4-18-12-21(19-14-31-32-15-19)23(13-25(18)36)27(28,29)30/h12-15,20H,3-11,16H2,1-2H3,(H,31,32)
InChIKeyKCQNJIYILCJSSV-UHFFFAOYSA-N
MW591.66 g/mol
LogP3.88
Rot. Bonds4

About 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373768) has the molecular formula C27H32F3N7O3S and a molecular weight of 591.66 g/mol. Its IUPAC name is 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373768
Molecular FormulaC27H32F3N7O3S
Molecular Weight591.66 g/mol
Exact Mass591.22
IUPAC Name1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn[nH]c5)c(C(F)(F)F)cc43)nn2C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C27H32F3N7O3S/c1-17(38)34-9-7-24-22(16-34)26(33-37(24)20-5-10-35(11-6-20)41(2,39)40)36-8-3-4-18-12-21(19-14-31-32-15-19)23(13-25(18)36)27(28,29)30/h12-15,20H,3-11,16H2,1-2H3,(H,31,32)
InChIKeyKCQNJIYILCJSSV-UHFFFAOYSA-N
XLogP3.88
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-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-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373768) is 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn[nH]c5)c(C(F)(F)F)cc43)nn2C2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is KCQNJIYILCJSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3S/c1-17(38)34-9-7-24-22(16-34)26(33-37(24)20-5-10-35(11-6-20)41(2,39)40)36-8-3-4-18-12-21(19-14-31-32-15-19)23(13-25(18)36)27(28,29)30/h12-15,20H,3-11,16H2,1-2H3,(H,31,32).
What are the key properties of 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 591.66 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylsulfonylpiperidin-4-yl)-3-[6-(1H-pyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).