(1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol

C23H27FN4O3S — CID 166626178

IUPAC(1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4F)cc3n2)CC1
InChIInChI=1S/C23H27FN4O3S/c1-23(29,16-8-10-28(2)11-9-16)21-7-4-15-14-25-22(13-20(15)26-21)27-19-6-5-17(12-18(19)24)32(3,30)31/h4-7,12-14,16,29H,8-11H2,1-3H3,(H,25,27)/t23-/m1/s1
InChIKeyFONDNEXKEYTNCS-HSZRJFAPSA-N
MW458.56 g/mol
LogP3.47
Rot. Bonds5

About (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol

(1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol (PubChem CID 166626178) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
PubChem CID166626178
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name(1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4F)cc3n2)CC1
InChIInChI=1S/C23H27FN4O3S/c1-23(29,16-8-10-28(2)11-9-16)21-7-4-15-14-25-22(13-20(15)26-21)27-19-6-5-17(12-18(19)24)32(3,30)31/h4-7,12-14,16,29H,8-11H2,1-3H3,(H,25,27)/t23-/m1/s1
InChIKeyFONDNEXKEYTNCS-HSZRJFAPSA-N
XLogP3.47
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol?
The IUPAC name of (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol (CID 166626178) is (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol.
What is the SMILES notation for (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol?
The canonical SMILES for (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol is CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4F)cc3n2)CC1.
What is the InChIKey of (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol?
The InChIKey is FONDNEXKEYTNCS-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-23(29,16-8-10-28(2)11-9-16)21-7-4-15-14-25-22(13-20(15)26-21)27-19-6-5-17(12-18(19)24)32(3,30)31/h4-7,12-14,16,29H,8-11H2,1-3H3,(H,25,27)/t23-/m1/s1.
What are the key properties of (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol?
(1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol has a molecular weight of 458.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[7-(2-fluoro-4-methylsulfonylanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol is sourced from PubChem (CID 166626178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).