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

C23H17ClFN5O2S — CID 171341562

IUPACN-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2ccc3ncc(C#N)c(NCc4cccc(F)c4)c3c2)cnc1Cl
InChIInChI=1S/C23H17ClFN5O2S/c1-33(31,32)30-21-9-16(12-29-23(21)24)15-5-6-20-19(8-15)22(17(10-26)13-27-20)28-11-14-3-2-4-18(25)7-14/h2-9,12-13,30H,11H2,1H3,(H,27,28)
InChIKeyLBXYYNFFAXDARR-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.94
Rot. Bonds6

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

N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 171341562) has the molecular formula C23H17ClFN5O2S and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID171341562
Molecular FormulaC23H17ClFN5O2S
Molecular Weight481.94 g/mol
Exact Mass481.08
IUPAC NameN-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2ccc3ncc(C#N)c(NCc4cccc(F)c4)c3c2)cnc1Cl
InChIInChI=1S/C23H17ClFN5O2S/c1-33(31,32)30-21-9-16(12-29-23(21)24)15-5-6-20-19(8-15)22(17(10-26)13-27-20)28-11-14-3-2-4-18(25)7-14/h2-9,12-13,30H,11H2,1H3,(H,27,28)
InChIKeyLBXYYNFFAXDARR-UHFFFAOYSA-N
XLogP4.94
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.94
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-(3-ethyl-2-fluoroanilino)quinolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 170262866
N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164809102
4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
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-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
CID 177022607
6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
CID 50768558
N-[2-chloro-5-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164556421
N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
CID 177022549
4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133319712
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
6-chloro-4-[(2-ethoxy-4-pyridinyl)methylamino]quinoline-3-carbonitrile
CID 133316765
N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164978282

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 171341562) is N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(-c2ccc3ncc(C#N)c(NCc4cccc(F)c4)c3c2)cnc1Cl.
What is the InChIKey of N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is LBXYYNFFAXDARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2S/c1-33(31,32)30-21-9-16(12-29-23(21)24)15-5-6-20-19(8-15)22(17(10-26)13-27-20)28-11-14-3-2-4-18(25)7-14/h2-9,12-13,30H,11H2,1H3,(H,27,28).
What are the key properties of N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 481.94 g/mol, XLogP of 4.94, 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-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 171341562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).