1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H32F2N6O2 — CID 139398713

IUPAC1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CC(/C=C/C(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C28H32F2N6O2/c1-18(37)34-9-7-26-24(16-34)28(32-36(26)23-8-10-38-17-23)35-14-19(3-6-27(29)30)11-21-12-20(4-5-25(21)35)22-13-31-33(2)15-22/h3-6,12-13,15,19,23,27H,7-11,14,16-17H2,1-2H3/b6-3+/t19?,23-/m0/s1
InChIKeyFIZLSSLAHSWOBE-OHMOICLHSA-N
MW522.60 g/mol
LogP4.28
Rot. Bonds5

About 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139398713) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID139398713
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CC(/C=C/C(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C28H32F2N6O2/c1-18(37)34-9-7-26-24(16-34)28(32-36(26)23-8-10-38-17-23)35-14-19(3-6-27(29)30)11-21-12-20(4-5-25(21)35)22-13-31-33(2)15-22/h3-6,12-13,15,19,23,27H,7-11,14,16-17H2,1-2H3/b6-3+/t19?,23-/m0/s1
InChIKeyFIZLSSLAHSWOBE-OHMOICLHSA-N
XLogP4.28
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139398713) is 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CC(/C=C/C(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1.
What is the InChIKey of 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is FIZLSSLAHSWOBE-OHMOICLHSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-18(37)34-9-7-26-24(16-34)28(32-36(26)23-8-10-38-17-23)35-14-19(3-6-27(29)30)11-21-12-20(4-5-25(21)35)22-13-31-33(2)15-22/h3-6,12-13,15,19,23,27H,7-11,14,16-17H2,1-2H3/b6-3+/t19?,23-/m0/s1.
What are the key properties of 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 522.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(E)-3,3-difluoroprop-1-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139398713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).