1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C37H48F2N8O2 — CID 177123428

IUPAC1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccc(N6CCC(N7CCNCC7)CC6)nc5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C37H48F2N8O2/c1-25(48)45-16-8-33-32(24-45)37(42-47(33)29-9-19-49-20-10-29)46-13-2-3-26-21-30(31(36(38)39)22-34(26)46)27-4-5-35(41-23-27)44-14-6-28(7-15-44)43-17-11-40-12-18-43/h4-5,21-23,28-29,36,40H,2-3,6-20,24H2,1H3
InChIKeyWJLWQLJXEZCJBU-UHFFFAOYSA-N
MW674.84 g/mol
LogP5.10
Rot. Bonds6

About 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 177123428) has the molecular formula C37H48F2N8O2 and a molecular weight of 674.84 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID177123428
Molecular FormulaC37H48F2N8O2
Molecular Weight674.84 g/mol
Exact Mass674.39
IUPAC Name1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccc(N6CCC(N7CCNCC7)CC6)nc5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C37H48F2N8O2/c1-25(48)45-16-8-33-32(24-45)37(42-47(33)29-9-19-49-20-10-29)46-13-2-3-26-21-30(31(36(38)39)22-34(26)46)27-4-5-35(41-23-27)44-14-6-28(7-15-44)43-17-11-40-12-18-43/h4-5,21-23,28-29,36,40H,2-3,6-20,24H2,1H3
InChIKeyWJLWQLJXEZCJBU-UHFFFAOYSA-N
XLogP5.10
TPSA82.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

Gne-781
CID 132275066
Gne-049
CID 121373418
CID 121372947
CID 121372947
CID 121373316
CID 121373316
3-[5-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168271498
CID 121365519
CID 121365519
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-5-methyl-4,5-dihydropyrazolo[1,5-a]pyrazin-6(7H)-one
CID 135342663
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-ethyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 137647118
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,N-dimethyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 137656667
1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-1-ylethanone
CID 118396104
1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
CID 118396129
US10696655, Example 126
CID 132169404

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 177123428) is 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-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-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccc(N6CCC(N7CCNCC7)CC6)nc5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is WJLWQLJXEZCJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F2N8O2/c1-25(48)45-16-8-33-32(24-45)37(42-47(33)29-9-19-49-20-10-29)46-13-2-3-26-21-30(31(36(38)39)22-34(26)46)27-4-5-35(41-23-27)44-14-6-28(7-15-44)43-17-11-40-12-18-43/h4-5,21-23,28-29,36,40H,2-3,6-20,24H2,1H3.
What are the key properties of 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 674.84 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 177123428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).