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

C28H34F2N6O2 — CID 121365493

IUPAC1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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(N3CC[C@H](C)c4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C28H34F2N6O2/c1-17-4-9-35(26-13-23(27(29)30)22(12-21(17)26)19-14-31-33(3)15-19)28-24-16-34(18(2)37)8-5-25(24)36(32-28)20-6-10-38-11-7-20/h12-15,17,20,27H,4-11,16H2,1-3H3/t17-/m0/s1
InChIKeyGYTBPTJGMVAPLF-KRWDZBQOSA-N
MW524.62 g/mol
LogP5.12
Rot. Bonds4

About 1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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 121365493) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121365493
Molecular FormulaC28H34F2N6O2
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Name1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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(N3CC[C@H](C)c4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C28H34F2N6O2/c1-17-4-9-35(26-13-23(27(29)30)22(12-21(17)26)19-14-31-33(3)15-19)28-24-16-34(18(2)37)8-5-25(24)36(32-28)20-6-10-38-11-7-20/h12-15,17,20,27H,4-11,16H2,1-3H3/t17-/m0/s1
InChIKeyGYTBPTJGMVAPLF-KRWDZBQOSA-N
XLogP5.12
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121365493) is 1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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(N3CC[C@H](C)c4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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 GYTBPTJGMVAPLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-17-4-9-35(26-13-23(27(29)30)22(12-21(17)26)19-14-31-33(3)15-19)28-24-16-34(18(2)37)8-5-25(24)36(32-28)20-6-10-38-11-7-20/h12-15,17,20,27H,4-11,16H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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 524.62 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-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 121365493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).