2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C19H21F2N3O3S2 — CID 58182282

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESO=C(CN1CCC(F)(F)C1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C19H21F2N3O3S2/c20-19(21)5-8-23(13-19)11-18(25)24-7-1-2-14-10-15(3-4-16(14)24)29(26,27)12-17-22-6-9-28-17/h3-4,6,9-10H,1-2,5,7-8,11-13H2
InChIKeyGXKJLPMXTBIVCK-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.74
Rot. Bonds5

About 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 58182282) has the molecular formula C19H21F2N3O3S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID58182282
Molecular FormulaC19H21F2N3O3S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESO=C(CN1CCC(F)(F)C1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C19H21F2N3O3S2/c20-19(21)5-8-23(13-19)11-18(25)24-7-1-2-14-10-15(3-4-16(14)24)29(26,27)12-17-22-6-9-28-17/h3-4,6,9-10H,1-2,5,7-8,11-13H2
InChIKeyGXKJLPMXTBIVCK-UHFFFAOYSA-N
XLogP2.74
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 58182282) is 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is O=C(CN1CCC(F)(F)C1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is GXKJLPMXTBIVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3S2/c20-19(21)5-8-23(13-19)11-18(25)24-7-1-2-14-10-15(3-4-16(14)24)29(26,27)12-17-22-6-9-28-17/h3-4,6,9-10H,1-2,5,7-8,11-13H2.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 441.53 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 58182282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).