3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine

C23H19ClFN3O2S — CID 126530480

IUPAC3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(S(C)(=O)=O)nc3)cc12)c1ccccc1F
InChIInChI=1S/C23H19ClFN3O2S/c1-14(17-5-3-4-6-20(17)25)28-23-18-11-15(7-9-21(18)26-13-19(23)24)16-8-10-22(27-12-16)31(2,29)30/h3-14H,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyGLHKTYUJPHIPSK-CQSZACIVSA-N
MW455.94 g/mol
LogP5.67
Rot. Bonds5

About 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine

3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine (PubChem CID 126530480) has the molecular formula C23H19ClFN3O2S and a molecular weight of 455.94 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine
PubChem CID126530480
Molecular FormulaC23H19ClFN3O2S
Molecular Weight455.94 g/mol
Exact Mass455.09
IUPAC Name3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(S(C)(=O)=O)nc3)cc12)c1ccccc1F
InChIInChI=1S/C23H19ClFN3O2S/c1-14(17-5-3-4-6-20(17)25)28-23-18-11-15(7-9-21(18)26-13-19(23)24)16-8-10-22(27-12-16)31(2,29)30/h3-14H,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyGLHKTYUJPHIPSK-CQSZACIVSA-N
XLogP5.67
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine?
The IUPAC name of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine (CID 126530480) is 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine?
The canonical SMILES for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine is C[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(S(C)(=O)=O)nc3)cc12)c1ccccc1F.
What is the InChIKey of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine?
The InChIKey is GLHKTYUJPHIPSK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S/c1-14(17-5-3-4-6-20(17)25)28-23-18-11-15(7-9-21(18)26-13-19(23)24)16-8-10-22(27-12-16)31(2,29)30/h3-14H,1-2H3,(H,26,28)/t14-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine?
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine has a molecular weight of 455.94 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine is sourced from PubChem (CID 126530480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).