(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide

C28H31F2N3O5 — CID 67996415

About (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide (PubChem CID 67996415) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide
• PubChem CID: 67996415
• Molecular Formula: C28H31F2N3O5
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.22
• IUPAC Name: (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide
• SMILES: COc1ccc2nccc(CC[C@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)ccc4F)[C@H](C[C@H](O)CO)O3)c2n1
• InChI: InChI=1S/C28H31F2N3O5/c1-37-27-11-9-24-28(33-27)17(12-13-31-24)2-5-21-6-8-23(25(38-21)15-20(35)16-34)32-26(36)10-3-18-14-19(29)4-7-22(18)30/h3-4,7,9-14,20-21,23,25,34-35H,2,5-6,8,15-16H2,1H3,(H,32,36)/b10-3+/t20-,21-,23+,25-/m0/s1
• InChIKey: VEJQZJMFUXDVRM-OZRZBKRBSA-N
• XLogP: 3.34
• TPSA: 113.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide?

The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide (CID 67996415) is (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide is COc1ccc2nccc(CC[C@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)ccc4F)[C@H](C[C@H](O)CO)O3)c2n1.

What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide?

The InChIKey is VEJQZJMFUXDVRM-OZRZBKRBSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-37-27-11-9-24-28(33-27)17(12-13-31-24)2-5-21-6-8-23(25(38-21)15-20(35)16-34)32-26(36)10-3-18-14-19(29)4-7-22(18)30/h3-4,7,9-14,20-21,23,25,34-35H,2,5-6,8,15-16H2,1H3,(H,32,36)/b10-3+/t20-,21-,23+,25-/m0/s1.

What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide?

(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide has a molecular weight of 527.57 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide is sourced from PubChem (CID 67996415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).