2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C30H34ClFN6O4 — CID 158849232

About 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 158849232) has the molecular formula C30H34ClFN6O4 and a molecular weight of 597.09 g/mol. Its IUPAC name is 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
• PubChem CID: 158849232
• Molecular Formula: C30H34ClFN6O4
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
• SMILES: CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)N3CCN(C)CC3)cc12
• InChI: InChI=1S/C30H34ClFN6O4/c1-19(39)30-23-14-20(15-27(41)36-12-10-35(2)11-13-36)6-9-25(23)38(34-30)18-28(42)37(22-7-8-22)17-26(40)33-16-21-4-3-5-24(31)29(21)32/h3-6,9,14,22H,7-8,10-13,15-18H2,1-2H3,(H,33,40)
• InChIKey: IZFRTXDEDAEAJV-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The IUPAC name of 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 158849232) is 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

What is the SMILES notation for 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The canonical SMILES for 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)N3CCN(C)CC3)cc12.

What is the InChIKey of 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The InChIKey is IZFRTXDEDAEAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O4/c1-19(39)30-23-14-20(15-27(41)36-12-10-35(2)11-13-36)6-9-25(23)38(34-30)18-28(42)37(22-7-8-22)17-26(40)33-16-21-4-3-5-24(31)29(21)32/h3-6,9,14,22H,7-8,10-13,15-18H2,1-2H3,(H,33,40).

What are the key properties of 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 597.09 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 158849232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).