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

C28H30ClF2N5O2 — CID 121373783

IUPAC1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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(N3CCCc4cc(-c5cncc(Cl)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C28H30ClF2N5O2/c1-17(37)34-8-4-25-24(16-34)28(33-36(25)21-5-9-38-10-6-21)35-7-2-3-18-12-22(19-11-20(29)15-32-14-19)23(27(30)31)13-26(18)35/h11-15,21,27H,2-10,16H2,1H3
InChIKeyUPJYMNXJULSZSL-UHFFFAOYSA-N
MW542.03 g/mol
LogP5.88
Rot. Bonds4

About 1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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 121373783) has the molecular formula C28H30ClF2N5O2 and a molecular weight of 542.03 g/mol. Its IUPAC name is 1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373783
Molecular FormulaC28H30ClF2N5O2
Molecular Weight542.03 g/mol
Exact Mass541.21
IUPAC Name1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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(N3CCCc4cc(-c5cncc(Cl)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C28H30ClF2N5O2/c1-17(37)34-8-4-25-24(16-34)28(33-36(25)21-5-9-38-10-6-21)35-7-2-3-18-12-22(19-11-20(29)15-32-14-19)23(27(30)31)13-26(18)35/h11-15,21,27H,2-10,16H2,1H3
InChIKeyUPJYMNXJULSZSL-UHFFFAOYSA-N
XLogP5.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373783) is 1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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(N3CCCc4cc(-c5cncc(Cl)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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 UPJYMNXJULSZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O2/c1-17(37)34-8-4-25-24(16-34)28(33-36(25)21-5-9-38-10-6-21)35-7-2-3-18-12-22(19-11-20(29)15-32-14-19)23(27(30)31)13-26(18)35/h11-15,21,27H,2-10,16H2,1H3.
What are the key properties of 1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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 542.03 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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 121373783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).