2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid

C25H31F2N3O2 — CID 146486005

About 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid

2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 146486005) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 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-phenylacetic 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-phenylacetic acid
• PubChem CID: 146486005
• Molecular Formula: C25H31F2N3O2
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.24
• IUPAC Name: 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
• SMILES: O=C(O)C(c1ccccc1)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C25H31F2N3O2/c26-25(27,14-5-4-10-21-12-11-19-9-6-15-28-23(19)29-21)20-13-16-30(17-20)22(24(31)32)18-7-2-1-3-8-18/h1-3,7-8,11-12,20,22H,4-6,9-10,13-17H2,(H,28,29)(H,31,32)/t20-,22?/m1/s1
• InChIKey: HRPYYDLZMFOTLL-PSDZMVHGSA-N
• XLogP: 4.94
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-phenylacetic 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-phenylacetic acid (CID 146486005) is 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic 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-phenylacetic 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-phenylacetic acid is O=C(O)C(c1ccccc1)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-phenylacetic acid?

The InChIKey is HRPYYDLZMFOTLL-PSDZMVHGSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c26-25(27,14-5-4-10-21-12-11-19-9-6-15-28-23(19)29-21)20-13-16-30(17-20)22(24(31)32)18-7-2-1-3-8-18/h1-3,7-8,11-12,20,22H,4-6,9-10,13-17H2,(H,28,29)(H,31,32)/t20-,22?/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-phenylacetic acid?

2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 443.54 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylacetic acid is sourced from PubChem (CID 146486005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).