3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane

C22H30F2N4O — CID 176983099

IUPAC3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane
SMILESCC.CCCn1nc(N2CCCc3ccc(C(F)F)cc32)c2c1CCN(C=O)C2
InChIInChI=1S/C20H24F2N4O.C2H6/c1-2-8-26-17-7-10-24(13-27)12-16(17)20(23-26)25-9-3-4-14-5-6-15(19(21)22)11-18(14)25;1-2/h5-6,11,13,19H,2-4,7-10,12H2,1H3;1-2H3
InChIKeyDLOLPKQEHXTXSC-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.86
Rot. Bonds5

About 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane

3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane (PubChem CID 176983099) has the molecular formula C22H30F2N4O and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane
PubChem CID176983099
Molecular FormulaC22H30F2N4O
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane
SMILESCC.CCCn1nc(N2CCCc3ccc(C(F)F)cc32)c2c1CCN(C=O)C2
InChIInChI=1S/C20H24F2N4O.C2H6/c1-2-8-26-17-7-10-24(13-27)12-16(17)20(23-26)25-9-3-4-14-5-6-15(19(21)22)11-18(14)25;1-2/h5-6,11,13,19H,2-4,7-10,12H2,1H3;1-2H3
InChIKeyDLOLPKQEHXTXSC-UHFFFAOYSA-N
XLogP4.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(1-ethyl-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 176985503
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176983513
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
CID 139398831
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-ethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176984318
4-[4-[[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]benzoic acid
CID 176983857
3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde
CID 139398865
2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 176983272
1-[3-(3,4-dihydro-2H-1,7-naphthyridin-1-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176982537
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-phenylmethoxycyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
CID 139398533
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 171467207
1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176983856
5-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-N,N-dimethyl-7-propan-2-yl-1H-indole-3-carboxamide
CID 178139268

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane?
The IUPAC name of 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane (CID 176983099) is 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane.
What is the SMILES notation for 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane?
The canonical SMILES for 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane is CC.CCCn1nc(N2CCCc3ccc(C(F)F)cc32)c2c1CCN(C=O)C2.
What is the InChIKey of 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane?
The InChIKey is DLOLPKQEHXTXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O.C2H6/c1-2-8-26-17-7-10-24(13-27)12-16(17)20(23-26)25-9-3-4-14-5-6-15(19(21)22)11-18(14)25;1-2/h5-6,11,13,19H,2-4,7-10,12H2,1H3;1-2H3.
What are the key properties of 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane?
3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane has a molecular weight of 404.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;ethane is sourced from PubChem (CID 176983099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).