2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid

C27H27F2N3O4 — CID 24784659

About 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid (PubChem CID 24784659) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid
• PubChem CID: 24784659
• Molecular Formula: C27H27F2N3O4
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid
• SMILES: COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)O)O3)c2n1
• InChI: InChI=1S/C27H27F2N3O4/c1-35-25-11-10-23-27(32-25)17(12-14-31-23)4-6-20-7-9-22(24(36-20)16-26(33)34)30-13-2-3-18-15-19(28)5-8-21(18)29/h2-6,8,10-12,14-15,20,22,24,30H,7,9,13,16H2,1H3,(H,33,34)/b3-2+,6-4+/t20-,22-,24-/m1/s1
• InChIKey: RALGROWYDGXNIK-GFBCROQTSA-N
• XLogP: 4.62
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid (CID 24784659) is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid?

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

What is the InChIKey of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid?

The InChIKey is RALGROWYDGXNIK-GFBCROQTSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-35-25-11-10-23-27(32-25)17(12-14-31-23)4-6-20-7-9-22(24(36-20)16-26(33)34)30-13-2-3-18-15-19(28)5-8-21(18)29/h2-6,8,10-12,14-15,20,22,24,30H,7,9,13,16H2,1H3,(H,33,34)/b3-2+,6-4+/t20-,22-,24-/m1/s1.

What are the key properties of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid?

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid has a molecular weight of 495.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 24784659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).