2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid

C29H36F3N3O4 — CID 146486115

About 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid

2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid (PubChem CID 146486115) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid
• PubChem CID: 146486115
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid
• SMILES: O=C(O)C(c1cc(F)ccc1COC1COC1)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H36F3N3O4/c30-22-8-6-20(16-39-24-17-38-18-24)25(14-22)26(28(36)37)35-13-10-21(15-35)29(31,32)11-2-1-5-23-9-7-19-4-3-12-33-27(19)34-23/h6-9,14,21,24,26H,1-5,10-13,15-18H2,(H,33,34)(H,36,37)/t21-,26?/m1/s1
• InChIKey: MZICRQWTLSBVPL-OSMGYRLQSA-N
• XLogP: 4.99
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.99
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-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid?

The IUPAC name of 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid (CID 146486115) is 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid?

The canonical SMILES for 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid is O=C(O)C(c1cc(F)ccc1COC1COC1)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid?

The InChIKey is MZICRQWTLSBVPL-OSMGYRLQSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c30-22-8-6-20(16-39-24-17-38-18-24)25(14-22)26(28(36)37)35-13-10-21(15-35)29(31,32)11-2-1-5-23-9-7-19-4-3-12-33-27(19)34-23/h6-9,14,21,24,26H,1-5,10-13,15-18H2,(H,33,34)(H,36,37)/t21-,26?/m1/s1.

What are the key properties of 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid?

2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid has a molecular weight of 547.62 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]acetic acid is sourced from PubChem (CID 146486115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).