2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C29H37F2N3O4 — CID 146417531

About 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417531) has the molecular formula C29H37F2N3O4 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417531
• Molecular Formula: C29H37F2N3O4
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1ccccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H37F2N3O4/c30-29(31)14-12-25(38-19-29)23-8-1-2-9-24(23)26(28(35)36)34-16-13-22(18-34)37-17-4-3-7-21-11-10-20-6-5-15-32-27(20)33-21/h1-2,8-11,22,25-26H,3-7,12-19H2,(H,32,33)(H,35,36)/t22-,25?,26?/m1/s1
• InChIKey: BFBVNXQWVWJNIR-IKJWCUOUSA-N
• XLogP: 5.17
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417531) is 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is BFBVNXQWVWJNIR-IKJWCUOUSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c30-29(31)14-12-25(38-19-29)23-8-1-2-9-24(23)26(28(35)36)34-16-13-22(18-34)37-17-4-3-7-21-11-10-20-6-5-15-32-27(20)33-21/h1-2,8-11,22,25-26H,3-7,12-19H2,(H,32,33)(H,35,36)/t22-,25?,26?/m1/s1.

What are the key properties of 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 529.63 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).