3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid

C23H20ClF4N5O5 — CID 134192182

About 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid

3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid (PubChem CID 134192182) has the molecular formula C23H20ClF4N5O5 and a molecular weight of 557.89 g/mol. Its IUPAC name is 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid
• PubChem CID: 134192182
• Molecular Formula: C23H20ClF4N5O5
• Molecular Weight: 557.89 g/mol
• Exact Mass: 557.11
• IUPAC Name: 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid
• SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(CC(=O)O)C(F)(F)F)c2ccccc12
• InChI: InChI=1S/C23H20ClF4N5O5/c24-14-6-3-4-12(20(14)25)9-30-17(34)10-32(16(8-19(36)37)23(26,27)28)18(35)11-33-15-7-2-1-5-13(15)21(31-33)22(29)38/h1-7,16H,8-11H2,(H2,29,38)(H,30,34)(H,36,37)
• InChIKey: PWTOCCIHGOPLNP-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 147.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.89
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid?

The IUPAC name of 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid (CID 134192182) is 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid.

What is the SMILES notation for 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid?

The canonical SMILES for 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(CC(=O)O)C(F)(F)F)c2ccccc12.

What is the InChIKey of 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid?

The InChIKey is PWTOCCIHGOPLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N5O5/c24-14-6-3-4-12(20(14)25)9-30-17(34)10-32(16(8-19(36)37)23(26,27)28)18(35)11-33-15-7-2-1-5-13(15)21(31-33)22(29)38/h1-7,16H,8-11H2,(H2,29,38)(H,30,34)(H,36,37).

What are the key properties of 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid?

3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 557.89 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 134192182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).