7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline

C18H17F2N3S — CID 175866923

IUPAC7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2ccsc2)CCC3)cn1
InChIInChI=1S/C18H17F2N3S/c1-22-10-13(9-21-22)15-7-12-3-2-5-23(14-4-6-24-11-14)17(12)8-16(15)18(19)20/h4,6-11,18H,2-3,5H2,1H3
InChIKeyIAGFGVCACOCOHR-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.17
Rot. Bonds3

About 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline

7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline (PubChem CID 175866923) has the molecular formula C18H17F2N3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline
PubChem CID175866923
Molecular FormulaC18H17F2N3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2ccsc2)CCC3)cn1
InChIInChI=1S/C18H17F2N3S/c1-22-10-13(9-21-22)15-7-12-3-2-5-23(14-4-6-24-11-14)17(12)8-16(15)18(19)20/h4,6-11,18H,2-3,5H2,1H3
InChIKeyIAGFGVCACOCOHR-UHFFFAOYSA-N
XLogP5.17
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline (CID 175866923) is 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline is Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccsc2)CCC3)cn1.
What is the InChIKey of 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline?
The InChIKey is IAGFGVCACOCOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3S/c1-22-10-13(9-21-22)15-7-12-3-2-5-23(14-4-6-24-11-14)17(12)8-16(15)18(19)20/h4,6-11,18H,2-3,5H2,1H3.
What are the key properties of 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline?
7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline has a molecular weight of 345.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 175866923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).