(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol

C28H31F2N3O4 — CID 67996382

About (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol

(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol (PubChem CID 67996382) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol
• PubChem CID: 67996382
• Molecular Formula: C28H31F2N3O4
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.23
• IUPAC Name: (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol
• SMILES: COc1ccc2nccc(C=C[C@@H]3CC[C@@H](NCC=Cc4cc(F)ccc4F)[C@@H](C[C@H](O)CO)O3)c2n1
• InChI: InChI=1S/C28H31F2N3O4/c1-36-27-11-10-25-28(33-27)18(12-14-32-25)4-6-22-7-9-24(26(37-22)16-21(35)17-34)31-13-2-3-19-15-20(29)5-8-23(19)30/h2-6,8,10-12,14-15,21-22,24,26,31,34-35H,7,9,13,16-17H2,1H3/t21-,22+,24+,26+/m0/s1
• InChIKey: PLPJZLGVBJMEHV-SODSZRCFSA-N
• XLogP: 3.89
• TPSA: 96.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol?

The IUPAC name of (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol (CID 67996382) is (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol?

The canonical SMILES for (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol is COc1ccc2nccc(C=C[C@@H]3CC[C@@H](NCC=Cc4cc(F)ccc4F)[C@@H](C[C@H](O)CO)O3)c2n1.

What is the InChIKey of (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol?

The InChIKey is PLPJZLGVBJMEHV-SODSZRCFSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-36-27-11-10-25-28(33-27)18(12-14-32-25)4-6-22-7-9-24(26(37-22)16-21(35)17-34)31-13-2-3-19-15-20(29)5-8-23(19)30/h2-6,8,10-12,14-15,21-22,24,26,31,34-35H,7,9,13,16-17H2,1H3/t21-,22+,24+,26+/m0/s1.

What are the key properties of (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol?

(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol has a molecular weight of 511.57 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol is sourced from PubChem (CID 67996382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).