5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one

C24H17ClF2N4O — CID 140893361

IUPAC5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one
SMILES[C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3cc(F)c(-c4ccc(=O)[nH]c4)cc23)c1
InChIInChI=1S/C24H17ClF2N4O/c1-12(16-8-15(28-3)5-6-19(16)26)31-24-18-9-17(14-4-7-22(32)29-11-14)20(27)10-21(18)30-13(2)23(24)25/h4-12H,1-2H3,(H,29,32)(H,30,31)/t12-/m1/s1
InChIKeyQWCUHFCRLNRWJC-GFCCVEGCSA-N
MW450.88 g/mol
LogP6.55
Rot. Bonds4

About 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one

5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one (PubChem CID 140893361) has the molecular formula C24H17ClF2N4O and a molecular weight of 450.88 g/mol. Its IUPAC name is 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one
PubChem CID140893361
Molecular FormulaC24H17ClF2N4O
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one
SMILES[C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3cc(F)c(-c4ccc(=O)[nH]c4)cc23)c1
InChIInChI=1S/C24H17ClF2N4O/c1-12(16-8-15(28-3)5-6-19(16)26)31-24-18-9-17(14-4-7-22(32)29-11-14)20(27)10-21(18)30-13(2)23(24)25/h4-12H,1-2H3,(H,29,32)(H,30,31)/t12-/m1/s1
InChIKeyQWCUHFCRLNRWJC-GFCCVEGCSA-N
XLogP6.55
TPSA62.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 145244630
2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
CID 140893322
3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 126531402
3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine
CID 126531418
2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 140893348
2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530769
3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
CID 170438109
3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane
CID 164574597
3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine
CID 170445553
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126531856
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 135286522
[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
CID 126532152

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one (CID 140893361) is 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one is [C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3cc(F)c(-c4ccc(=O)[nH]c4)cc23)c1.
What is the InChIKey of 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one?
The InChIKey is QWCUHFCRLNRWJC-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H17ClF2N4O/c1-12(16-8-15(28-3)5-6-19(16)26)31-24-18-9-17(14-4-7-22(32)29-11-14)20(27)10-21(18)30-13(2)23(24)25/h4-12H,1-2H3,(H,29,32)(H,30,31)/t12-/m1/s1.
What are the key properties of 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one?
5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one has a molecular weight of 450.88 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one is sourced from PubChem (CID 140893361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).