2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C33H35ClFN7O3 — CID 130299722

About 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130299722) has the molecular formula C33H35ClFN7O3 and a molecular weight of 632.14 g/mol. Its IUPAC name is 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
• PubChem CID: 130299722
• Molecular Formula: C33H35ClFN7O3
• Molecular Weight: 632.14 g/mol
• Exact Mass: 631.25
• IUPAC Name: 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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(-c3ccc(N4CCN(C)CC4)nc3)cc12
• InChI: InChI=1S/C33H35ClFN7O3/c1-21(43)33-26-16-22(23-7-11-29(36-17-23)40-14-12-39(2)13-15-40)6-10-28(26)42(38-33)20-31(45)41(25-8-9-25)19-30(44)37-18-24-4-3-5-27(34)32(24)35/h3-7,10-11,16-17,25H,8-9,12-15,18-20H2,1-2H3,(H,37,44)
• InChIKey: UIEACMRUUCKWJT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.14
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The IUPAC name of 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130299722) is 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

What is the SMILES notation for 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The canonical SMILES for 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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(-c3ccc(N4CCN(C)CC4)nc3)cc12.

What is the InChIKey of 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The InChIKey is UIEACMRUUCKWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN7O3/c1-21(43)33-26-16-22(23-7-11-29(36-17-23)40-14-12-39(2)13-15-40)6-10-28(26)42(38-33)20-31(45)41(25-8-9-25)19-30(44)37-18-24-4-3-5-27(34)32(24)35/h3-7,10-11,16-17,25H,8-9,12-15,18-20H2,1-2H3,(H,37,44).

What are the key properties of 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 632.14 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130299722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).