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

C24H19ClFN5OS — CID 177022607

IUPACN-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)=O)c3)cc12)c1ccccc1F
InChIInChI=1S/C24H19ClFN5OS/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(31-33(2)32)24(25)29-12-16/h3-10,12-14,31H,1-2H3,(H,28,30)
InChIKeyRUPCCHNRZIMFRF-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.84
Rot. Bonds6

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

N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide (PubChem CID 177022607) has the molecular formula C24H19ClFN5OS and a molecular weight of 479.97 g/mol. Its IUPAC name is N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
PubChem CID177022607
Molecular FormulaC24H19ClFN5OS
Molecular Weight479.97 g/mol
Exact Mass479.10
IUPAC NameN-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)=O)c3)cc12)c1ccccc1F
InChIInChI=1S/C24H19ClFN5OS/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(31-33(2)32)24(25)29-12-16/h3-10,12-14,31H,1-2H3,(H,28,30)
InChIKeyRUPCCHNRZIMFRF-UHFFFAOYSA-N
XLogP5.84
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]methanesulfinamide?
The IUPAC name of N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide (CID 177022607) is N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide.
What is the SMILES notation for N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide?
The canonical SMILES for N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide is CC(Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)=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]methanesulfinamide?
The InChIKey is RUPCCHNRZIMFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5OS/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(31-33(2)32)24(25)29-12-16/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]methanesulfinamide?
N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide has a molecular weight of 479.97 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]methanesulfinamide is sourced from PubChem (CID 177022607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).