1-[3-[7-(1,1-difluorobut-3-enoxy)-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

C29H34F2N6O3 — CID 139398700

IUPAC1-[3-[7-(1,1-difluorobut-3-enoxy)-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
SMILESC=CCC(F)(F)Oc1cc2c(cc1-c1cnn(C)c1)CCCN2c1nn([C@H]2CCOC2)c2c1CN(C(C)=O)CC2
InChIInChI=1S/C29H34F2N6O3/c1-4-9-29(30,31)40-27-14-26-20(13-23(27)21-15-32-34(3)16-21)6-5-10-36(26)28-24-17-35(19(2)38)11-7-25(24)37(33-28)22-8-12-39-18-22/h4,13-16,22H,1,5-12,17-18H2,2-3H3/t22-/m0/s1
InChIKeyJTFIFEXMKZMAGL-QFIPXVFZSA-N
MW552.63 g/mol
LogP4.78
Rot. Bonds7

About 1-[3-[7-(1,1-difluorobut-3-enoxy)-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-[7-(1,1-difluorobut-3-enoxy)-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 139398700) has the molecular formula C29H34F2N6O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is 1-[3-[7-(1,1-difluorobut-3-enoxy)-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-[7-(1,1-difluorobut-3-enoxy)-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 CID139398700
Molecular FormulaC29H34F2N6O3
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC Name1-[3-[7-(1,1-difluorobut-3-enoxy)-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
SMILESC=CCC(F)(F)Oc1cc2c(cc1-c1cnn(C)c1)CCCN2c1nn([C@H]2CCOC2)c2c1CN(C(C)=O)CC2
InChIInChI=1S/C29H34F2N6O3/c1-4-9-29(30,31)40-27-14-26-20(13-23(27)21-15-32-34(3)16-21)6-5-10-36(26)28-24-17-35(19(2)38)11-7-25(24)37(33-28)22-8-12-39-18-22/h4,13-16,22H,1,5-12,17-18H2,2-3H3/t22-/m0/s1
InChIKeyJTFIFEXMKZMAGL-QFIPXVFZSA-N
XLogP4.78
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[7-(1,1-difluorobut-3-enoxy)-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-[7-(1,1-difluorobut-3-enoxy)-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 139398700) is 1-[3-[7-(1,1-difluorobut-3-enoxy)-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-[7-(1,1-difluorobut-3-enoxy)-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-[7-(1,1-difluorobut-3-enoxy)-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 C=CCC(F)(F)Oc1cc2c(cc1-c1cnn(C)c1)CCCN2c1nn([C@H]2CCOC2)c2c1CN(C(C)=O)CC2.
What is the InChIKey of 1-[3-[7-(1,1-difluorobut-3-enoxy)-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 JTFIFEXMKZMAGL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34F2N6O3/c1-4-9-29(30,31)40-27-14-26-20(13-23(27)21-15-32-34(3)16-21)6-5-10-36(26)28-24-17-35(19(2)38)11-7-25(24)37(33-28)22-8-12-39-18-22/h4,13-16,22H,1,5-12,17-18H2,2-3H3/t22-/m0/s1.
What are the key properties of 1-[3-[7-(1,1-difluorobut-3-enoxy)-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-[7-(1,1-difluorobut-3-enoxy)-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 552.63 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(1,1-difluorobut-3-enoxy)-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 139398700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).