6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile

C20H21FN4O — CID 90428314

IUPAC6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2ccc(C#N)cn2)c2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C20H21FN4O/c1-4-17-12(2)20(24-19-8-5-14(10-22)11-23-19)16-9-15(21)6-7-18(16)25(17)13(3)26/h5-9,11-12,17,20H,4H2,1-3H3,(H,23,24)/t12-,17-,20+/m0/s1
InChIKeyHDFIUOLSLFITFU-CYFODOTGSA-N
MW352.41 g/mol
LogP4.03
Rot. Bonds3

About 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile

6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 90428314) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
PubChem CID90428314
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2ccc(C#N)cn2)c2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C20H21FN4O/c1-4-17-12(2)20(24-19-8-5-14(10-22)11-23-19)16-9-15(21)6-7-18(16)25(17)13(3)26/h5-9,11-12,17,20H,4H2,1-3H3,(H,23,24)/t12-,17-,20+/m0/s1
InChIKeyHDFIUOLSLFITFU-CYFODOTGSA-N
XLogP4.03
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile (CID 90428314) is 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile is CC[C@H]1[C@H](C)[C@@H](Nc2ccc(C#N)cn2)c2cc(F)ccc2N1C(C)=O.
What is the InChIKey of 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is HDFIUOLSLFITFU-CYFODOTGSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-4-17-12(2)20(24-19-8-5-14(10-22)11-23-19)16-9-15(21)6-7-18(16)25(17)13(3)26/h5-9,11-12,17,20H,4H2,1-3H3,(H,23,24)/t12-,17-,20+/m0/s1.
What are the key properties of 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile?
6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 352.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 90428314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).