N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide

C24H19ClFN5O2S — CID 164809102

IUPACN-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1F
InChIInChI=1S/C24H19ClFN5O2S/c1-14(18-5-3-4-6-20(18)26)30-23-17(11-27)13-28-21-8-7-15(9-19(21)23)16-10-22(24(25)29-12-16)31-34(2,32)33/h3-10,12-14,31H,1-2H3,(H,28,30)
InChIKeyQNQZECZZGUFCFM-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.51
Rot. Bonds6

About N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 164809102) has the molecular formula C24H19ClFN5O2S and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID164809102
Molecular FormulaC24H19ClFN5O2S
Molecular Weight495.97 g/mol
Exact Mass495.09
IUPAC NameN-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1F
InChIInChI=1S/C24H19ClFN5O2S/c1-14(18-5-3-4-6-20(18)26)30-23-17(11-27)13-28-21-8-7-15(9-19(21)23)16-10-22(24(25)29-12-16)31-34(2,32)33/h3-10,12-14,31H,1-2H3,(H,28,30)
InChIKeyQNQZECZZGUFCFM-UHFFFAOYSA-N
XLogP5.51
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
CID 177022607
N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 171341562
N-[2-chloro-5-[3-cyano-4-(3-ethyl-2-fluoroanilino)quinolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 170262866
N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide
CID 137370797
N-[2-chloro-5-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164556421
6-(5,6-diamino-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
CID 177022545
6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
CID 164556546
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
CID 126532375
N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
CID 177022549
4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
CID 126531098
N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164978282
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylsulfonylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531168

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 164809102) is N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide is CC(Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1F.
What is the InChIKey of N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is QNQZECZZGUFCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2S/c1-14(18-5-3-4-6-20(18)26)30-23-17(11-27)13-28-21-8-7-15(9-19(21)23)16-10-22(24(25)29-12-16)31-34(2,32)33/h3-10,12-14,31H,1-2H3,(H,28,30).
What are the key properties of N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 495.97 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 164809102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).