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

C19H19FN4O — CID 90434990

IUPAC2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
SMILESCC(=O)N1c2ccc(F)cc2[C@H](Nc2ncccc2C#N)[C@@H](C)[C@@H]1C
InChIInChI=1S/C19H19FN4O/c1-11-12(2)24(13(3)25)17-7-6-15(20)9-16(17)18(11)23-19-14(10-21)5-4-8-22-19/h4-9,11-12,18H,1-3H3,(H,22,23)/t11-,12-,18+/m0/s1
InChIKeyPYHAFFDUKZCYCS-OAVHHTNSSA-N
MW338.39 g/mol
LogP3.64
Rot. Bonds2

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

2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 90434990) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
PubChem CID90434990
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
SMILESCC(=O)N1c2ccc(F)cc2[C@H](Nc2ncccc2C#N)[C@@H](C)[C@@H]1C
InChIInChI=1S/C19H19FN4O/c1-11-12(2)24(13(3)25)17-7-6-15(20)9-16(17)18(11)23-19-14(10-21)5-4-8-22-19/h4-9,11-12,18H,1-3H3,(H,22,23)/t11-,12-,18+/m0/s1
InChIKeyPYHAFFDUKZCYCS-OAVHHTNSSA-N
XLogP3.64
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile (CID 90434990) is 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile is CC(=O)N1c2ccc(F)cc2[C@H](Nc2ncccc2C#N)[C@@H](C)[C@@H]1C.
What is the InChIKey of 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is PYHAFFDUKZCYCS-OAVHHTNSSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-11-12(2)24(13(3)25)17-7-6-15(20)9-16(17)18(11)23-19-14(10-21)5-4-8-22-19/h4-9,11-12,18H,1-3H3,(H,22,23)/t11-,12-,18+/m0/s1.
What are the key properties of 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile?
2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 338.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 90434990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).