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

C28H33F2N3O5 — CID 67995789

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

(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol (PubChem CID 67995789) has the molecular formula C28H33F2N3O5 and a molecular weight of 529.58 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]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-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
• PubChem CID: 67995789
• Molecular Formula: C28H33F2N3O5
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.24
• IUPAC Name: (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
• SMILES: COc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NCC=Cc4cc(F)ccc4F)[C@@H](C[C@H](O)CO)O3)c2n1
• InChI: InChI=1S/C28H33F2N3O5/c1-37-27-9-7-23-28(33-27)18(10-12-32-23)14-24(36)25-8-6-22(26(38-25)15-20(35)16-34)31-11-2-3-17-13-19(29)4-5-21(17)30/h2-5,7,9-10,12-13,20,22,24-26,31,34-36H,6,8,11,14-16H2,1H3/t20-,22+,24-,25-,26+/m0/s1
• InChIKey: QVPKTVMHVOIJAB-NTZFEMJUSA-N
• XLogP: 2.78
• TPSA: 116.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]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-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol (CID 67995789) is (2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]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-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]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-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol is COc1ccc2nccc(C[C@H](O)[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-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol?

The InChIKey is QVPKTVMHVOIJAB-NTZFEMJUSA-N. The full InChI is InChI=1S/C28H33F2N3O5/c1-37-27-9-7-23-28(33-27)18(10-12-32-23)14-24(36)25-8-6-22(26(38-25)15-20(35)16-34)31-11-2-3-17-13-19(29)4-5-21(17)30/h2-5,7,9-10,12-13,20,22,24-26,31,34-36H,6,8,11,14-16H2,1H3/t20-,22+,24-,25-,26+/m0/s1.

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

(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol has a molecular weight of 529.58 g/mol, XLogP of 2.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol is sourced from PubChem (CID 67995789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).