2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid

C26H23Cl2N5O5 — CID 18727661

About 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid

2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid (PubChem CID 18727661) has the molecular formula C26H23Cl2N5O5 and a molecular weight of 556.41 g/mol. Its IUPAC name is 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
• PubChem CID: 18727661
• Molecular Formula: C26H23Cl2N5O5
• Molecular Weight: 556.41 g/mol
• Exact Mass: 555.11
• IUPAC Name: 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(OCC(=O)O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
• InChI: InChI=1S/C26H23Cl2N5O5/c27-17-7-8-21(30-13-17)31-26(37)19-11-18(28)12-20(38-14-22(34)35)23(19)32-25(36)16-5-3-15(4-6-16)24(29)33-9-1-2-10-33/h3-8,11-13,29H,1-2,9-10,14H2,(H,32,36)(H,34,35)(H,30,31,37)/b29-24-
• InChIKey: FYPGZQOMEOLWQN-OLFWJLLRSA-N
• XLogP: 4.78
• TPSA: 144.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid?

The IUPAC name of 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid (CID 18727661) is 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid.

What is the SMILES notation for 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid?

The canonical SMILES for 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid is [H]/N=C(/c1ccc(C(=O)Nc2c(OCC(=O)O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.

What is the InChIKey of 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid?

The InChIKey is FYPGZQOMEOLWQN-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H23Cl2N5O5/c27-17-7-8-21(30-13-17)31-26(37)19-11-18(28)12-20(38-14-22(34)35)23(19)32-25(36)16-5-3-15(4-6-16)24(29)33-9-1-2-10-33/h3-8,11-13,29H,1-2,9-10,14H2,(H,32,36)(H,34,35)(H,30,31,37)/b29-24-.

What are the key properties of 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid?

2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid has a molecular weight of 556.41 g/mol, XLogP of 4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 18727661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).