3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid

C23H20BrClF2N4O4 — CID 170437765

About 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid

3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid (PubChem CID 170437765) has the molecular formula C23H20BrClF2N4O4 and a molecular weight of 569.79 g/mol. Its IUPAC name is 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid
• PubChem CID: 170437765
• Molecular Formula: C23H20BrClF2N4O4
• Molecular Weight: 569.79 g/mol
• Exact Mass: 568.03
• IUPAC Name: 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid
• SMILES: COc1ccc(NC(=O)c2cc(Cl)c(F)cc2Br)c(N(CCCc2cc(F)ccc2N)C(=O)O)n1
• InChI: InChI=1S/C23H20BrClF2N4O4/c1-35-20-7-6-19(29-22(32)14-10-16(25)17(27)11-15(14)24)21(30-20)31(23(33)34)8-2-3-12-9-13(26)4-5-18(12)28/h4-7,9-11H,2-3,8,28H2,1H3,(H,29,32)(H,33,34)
• InChIKey: RBXQIZGDUXMYQG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid?

The IUPAC name of 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid (CID 170437765) is 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid.

What is the SMILES notation for 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid?

The canonical SMILES for 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid is COc1ccc(NC(=O)c2cc(Cl)c(F)cc2Br)c(N(CCCc2cc(F)ccc2N)C(=O)O)n1.

What is the InChIKey of 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid?

The InChIKey is RBXQIZGDUXMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClF2N4O4/c1-35-20-7-6-19(29-22(32)14-10-16(25)17(27)11-15(14)24)21(30-20)31(23(33)34)8-2-3-12-9-13(26)4-5-18(12)28/h4-7,9-11H,2-3,8,28H2,1H3,(H,29,32)(H,33,34).

What are the key properties of 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid?

3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid has a molecular weight of 569.79 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-5-fluorophenyl)propyl-[3-[(2-bromo-5-chloro-4-fluorobenzoyl)amino]-6-methoxy-2-pyridinyl]carbamic acid is sourced from PubChem (CID 170437765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).