6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile

C18H14ClFN4O — CID 118955978

IUPAC6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(N[C@@H](C)c2cc3cc(Cl)cc(F)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H14ClFN4O/c1-9-11(8-21)3-4-16(22-9)23-10(2)14-6-12-5-13(19)7-15(20)17(12)24-18(14)25/h3-7,10H,1-2H3,(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyWUMPSMWJVIOTPO-JTQLQIEISA-N
MW356.79 g/mol
LogP4.07
Rot. Bonds3

About 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile

6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile (PubChem CID 118955978) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile
PubChem CID118955978
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(N[C@@H](C)c2cc3cc(Cl)cc(F)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H14ClFN4O/c1-9-11(8-21)3-4-16(22-9)23-10(2)14-6-12-5-13(19)7-15(20)17(12)24-18(14)25/h3-7,10H,1-2H3,(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyWUMPSMWJVIOTPO-JTQLQIEISA-N
XLogP4.07
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile (CID 118955978) is 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile is Cc1nc(N[C@@H](C)c2cc3cc(Cl)cc(F)c3[nH]c2=O)ccc1C#N.
What is the InChIKey of 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile?
The InChIKey is WUMPSMWJVIOTPO-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-9-11(8-21)3-4-16(22-9)23-10(2)14-6-12-5-13(19)7-15(20)17(12)24-18(14)25/h3-7,10H,1-2H3,(H,22,23)(H,24,25)/t10-/m0/s1.
What are the key properties of 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile?
6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile has a molecular weight of 356.79 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 118955978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).