[3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid

C24H25ClF2N6O4 — CID 91181437

About [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid

[3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid (PubChem CID 91181437) has the molecular formula C24H25ClF2N6O4 and a molecular weight of 534.95 g/mol. Its IUPAC name is [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid.

Molecular Properties

• Compound Name: [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
• PubChem CID: 91181437
• Molecular Formula: C24H25ClF2N6O4
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.16
• IUPAC Name: [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)C(CNC(=O)CN)CN(C(=O)O)c1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C24H25ClF2N6O4/c1-32(23(35)31-11-15-3-2-4-19(27)22(15)25)18(12-30-21(34)9-28)13-33(24(36)37)20-8-16-7-17(26)6-5-14(16)10-29-20/h2-8,10,18H,9,11-13,28H2,1H3,(H,30,34)(H,31,35)(H,36,37)
• InChIKey: JBFDNJLHNNTDMP-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 140.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid?

The IUPAC name of [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid (CID 91181437) is [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid.

What is the SMILES notation for [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid?

The canonical SMILES for [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid is CN(C(=O)NCc1cccc(F)c1Cl)C(CNC(=O)CN)CN(C(=O)O)c1cc2cc(F)ccc2cn1.

What is the InChIKey of [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid?

The InChIKey is JBFDNJLHNNTDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6O4/c1-32(23(35)31-11-15-3-2-4-19(27)22(15)25)18(12-30-21(34)9-28)13-33(24(36)37)20-8-16-7-17(26)6-5-14(16)10-29-20/h2-8,10,18H,9,11-13,28H2,1H3,(H,30,34)(H,31,35)(H,36,37).

What are the key properties of [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid?

[3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid has a molecular weight of 534.95 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid is sourced from PubChem (CID 91181437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).