2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

C26H34FN5O3 — CID 177029505

About 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (PubChem CID 177029505) has the molecular formula C26H34FN5O3 and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• PubChem CID: 177029505
• Molecular Formula: C26H34FN5O3
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.26
• IUPAC Name: 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• SMILES: [H]/N=C(\C)c1c(N)cc(F)cc1C(C(=O)O)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C26H34FN5O3/c1-16(28)23-21(12-18(27)13-22(23)29)24(26(33)34)32-14-20(15-32)35-11-4-2-3-7-19-9-8-17-6-5-10-30-25(17)31-19/h8-9,12-13,20,24,28H,2-7,10-11,14-15,29H2,1H3,(H,30,31)(H,33,34)/b28-16+
• InChIKey: CGBAYQPKGWNOBK-LQKURTRISA-N
• XLogP: 3.79
• TPSA: 124.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The IUPAC name of 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (CID 177029505) is 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

What is the SMILES notation for 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The canonical SMILES for 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is [H]/N=C(\C)c1c(N)cc(F)cc1C(C(=O)O)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The InChIKey is CGBAYQPKGWNOBK-LQKURTRISA-N. The full InChI is InChI=1S/C26H34FN5O3/c1-16(28)23-21(12-18(27)13-22(23)29)24(26(33)34)32-14-20(15-32)35-11-4-2-3-7-19-9-8-17-6-5-10-30-25(17)31-19/h8-9,12-13,20,24,28H,2-7,10-11,14-15,29H2,1H3,(H,30,31)(H,33,34)/b28-16+.

What are the key properties of 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid has a molecular weight of 483.59 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 177029505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).