1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H34F2N6O2 — CID 162574372

IUPAC1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CC(CC(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2C2C[C@@]23CCOC3)C1
InChIInChI=1S/C29H34F2N6O2/c1-18(38)35-7-5-25-23(16-35)28(33-37(25)26-12-29(26)6-8-39-17-29)36-14-19(10-27(30)31)9-21-11-20(3-4-24(21)36)22-13-32-34(2)15-22/h3-4,11,13,15,19,26-27H,5-10,12,14,16-17H2,1-2H3/t19?,26?,29-/m1/s1
InChIKeyJVGIGBHMLIQRFN-JAEXGXQOSA-N
MW536.63 g/mol
LogP4.51
Rot. Bonds5

About 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 162574372) has the molecular formula C29H34F2N6O2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID162574372
Molecular FormulaC29H34F2N6O2
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC Name1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CC(CC(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2C2C[C@@]23CCOC3)C1
InChIInChI=1S/C29H34F2N6O2/c1-18(38)35-7-5-25-23(16-35)28(33-37(25)26-12-29(26)6-8-39-17-29)36-14-19(10-27(30)31)9-21-11-20(3-4-24(21)36)22-13-32-34(2)15-22/h3-4,11,13,15,19,26-27H,5-10,12,14,16-17H2,1-2H3/t19?,26?,29-/m1/s1
InChIKeyJVGIGBHMLIQRFN-JAEXGXQOSA-N
XLogP4.51
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-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-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 162574372) is 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CC(CC(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2C2C[C@@]23CCOC3)C1.
What is the InChIKey of 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is JVGIGBHMLIQRFN-JAEXGXQOSA-N. The full InChI is InChI=1S/C29H34F2N6O2/c1-18(38)35-7-5-25-23(16-35)28(33-37(25)26-12-29(26)6-8-39-17-29)36-14-19(10-27(30)31)9-21-11-20(3-4-24(21)36)22-13-32-34(2)15-22/h3-4,11,13,15,19,26-27H,5-10,12,14,16-17H2,1-2H3/t19?,26?,29-/m1/s1.
What are the key properties of 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 536.63 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 162574372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).