2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid

C27H35F2N3O3 — CID 146417449

About 2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid

2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417449) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417449
• Molecular Formula: C27H35F2N3O3
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.26
• IUPAC Name: 2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(F)(F)c1ccccc1C(C(=O)O)N1CCC(OCCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C27H35F2N3O3/c1-27(28,29)23-11-5-4-10-22(23)24(26(33)34)32-16-14-21(18-32)35-17-6-2-3-9-20-13-12-19-8-7-15-30-25(19)31-20/h4-5,10-13,21,24H,2-3,6-9,14-18H2,1H3,(H,30,31)(H,33,34)
• InChIKey: RRZSNGLLJKRGMK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (CID 146417449) is 2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is CC(F)(F)c1ccccc1C(C(=O)O)N1CCC(OCCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is RRZSNGLLJKRGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-27(28,29)23-11-5-4-10-22(23)24(26(33)34)32-16-14-21(18-32)35-17-6-2-3-9-20-13-12-19-8-7-15-30-25(19)31-20/h4-5,10-13,21,24H,2-3,6-9,14-18H2,1H3,(H,30,31)(H,33,34).

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

2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 487.59 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,1-difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).