(6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine

C21H24F2N4O2 — CID 176863402

IUPAC(6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine
SMILESCC1(C)CNC[C@@H](COc2nc(-c3ccn(CC(F)F)c3)cc3ncccc23)O1
InChIInChI=1S/C21H24F2N4O2/c1-21(2)13-24-9-15(29-21)12-28-20-16-4-3-6-25-18(16)8-17(26-20)14-5-7-27(10-14)11-19(22)23/h3-8,10,15,19,24H,9,11-13H2,1-2H3/t15-/m0/s1
InChIKeyGDVVSGDGENJPNG-HNNXBMFYSA-N
MW402.45 g/mol
LogP3.51
Rot. Bonds6

About (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine

(6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine (PubChem CID 176863402) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name(6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine
PubChem CID176863402
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name(6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine
SMILESCC1(C)CNC[C@@H](COc2nc(-c3ccn(CC(F)F)c3)cc3ncccc23)O1
InChIInChI=1S/C21H24F2N4O2/c1-21(2)13-24-9-15(29-21)12-28-20-16-4-3-6-25-18(16)8-17(26-20)14-5-7-27(10-14)11-19(22)23/h3-8,10,15,19,24H,9,11-13H2,1-2H3/t15-/m0/s1
InChIKeyGDVVSGDGENJPNG-HNNXBMFYSA-N
XLogP3.51
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine?
The IUPAC name of (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine (CID 176863402) is (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine.
What is the SMILES notation for (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine?
The canonical SMILES for (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine is CC1(C)CNC[C@@H](COc2nc(-c3ccn(CC(F)F)c3)cc3ncccc23)O1.
What is the InChIKey of (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine?
The InChIKey is GDVVSGDGENJPNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-21(2)13-24-9-15(29-21)12-28-20-16-4-3-6-25-18(16)8-17(26-20)14-5-7-27(10-14)11-19(22)23/h3-8,10,15,19,24H,9,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine?
(6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine has a molecular weight of 402.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine is sourced from PubChem (CID 176863402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).