2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H36FN3O5 — CID 146417263

About 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417263) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417263
• Molecular Formula: C28H36FN3O5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3OC3CC3)C2)nc2c1CCCN2
• InChI: InChI=1S/C28H36FN3O5/c1-35-25-16-19(31-27-22(25)6-4-12-30-27)5-2-3-14-36-21-11-13-32(17-21)26(28(33)34)23-15-18(29)7-10-24(23)37-20-8-9-20/h7,10,15-16,20-21,26H,2-6,8-9,11-14,17H2,1H3,(H,30,31)(H,33,34)
• InChIKey: BSAAUGZNWPWTHT-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417263) is 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3OC3CC3)C2)nc2c1CCCN2.

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

The InChIKey is BSAAUGZNWPWTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-35-25-16-19(31-27-22(25)6-4-12-30-27)5-2-3-14-36-21-11-13-32(17-21)26(28(33)34)23-15-18(29)7-10-24(23)37-20-8-9-20/h7,10,15-16,20-21,26H,2-6,8-9,11-14,17H2,1H3,(H,30,31)(H,33,34).

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

2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 513.61 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).