1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide

C28H32ClFN6O4 — CID 130325085

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide (PubChem CID 130325085) has the molecular formula C28H32ClFN6O4 and a molecular weight of 571.05 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide
• PubChem CID: 130325085
• Molecular Formula: C28H32ClFN6O4
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.22
• IUPAC Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide
• SMILES: CC(C)(C)CC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
• InChI: InChI=1S/C28H32ClFN6O4/c1-28(2,3)12-22(37)33-17-7-10-19-21(11-17)36(34-26(19)27(31)40)15-24(39)35(18-8-9-18)14-23(38)32-13-16-5-4-6-20(29)25(16)30/h4-7,10-11,18H,8-9,12-15H2,1-3H3,(H2,31,40)(H,32,38)(H,33,37)
• InChIKey: QASKLRVCRRCGPA-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 139.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide?

The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide (CID 130325085) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide?

The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1.

What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide?

The InChIKey is QASKLRVCRRCGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O4/c1-28(2,3)12-22(37)33-17-7-10-19-21(11-17)36(34-26(19)27(31)40)15-24(39)35(18-8-9-18)14-23(38)32-13-16-5-4-6-20(29)25(16)30/h4-7,10-11,18H,8-9,12-15H2,1-3H3,(H2,31,40)(H,32,38)(H,33,37).

What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide?

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide has a molecular weight of 571.05 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide is sourced from PubChem (CID 130325085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).