1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone

C27H33ClF2N6O4 — CID 166573139

About 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone (PubChem CID 166573139) has the molecular formula C27H33ClF2N6O4 and a molecular weight of 579.05 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone
• PubChem CID: 166573139
• Molecular Formula: C27H33ClF2N6O4
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.22
• IUPAC Name: 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone
• SMILES: Cc1c(Cl)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCN(C(=O)CO)CC3)c3c2CCC(F)(F)C3)CC1
• InChI: InChI=1S/C27H33ClF2N6O4/c1-18-20(28)3-2-4-21(18)32-7-9-33(10-8-32)23(38)16-36-22-5-6-27(29,30)15-19(22)25(31-36)26(40)35-13-11-34(12-14-35)24(39)17-37/h2-4,37H,5-17H2,1H3
• InChIKey: ACCIOFNSUTXSGN-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone?

The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone (CID 166573139) is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone?

The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone is Cc1c(Cl)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCN(C(=O)CO)CC3)c3c2CCC(F)(F)C3)CC1.

What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone?

The InChIKey is ACCIOFNSUTXSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2N6O4/c1-18-20(28)3-2-4-21(18)32-7-9-33(10-8-32)23(38)16-36-22-5-6-27(29,30)15-19(22)25(31-36)26(40)35-13-11-34(12-14-35)24(39)17-37/h2-4,37H,5-17H2,1H3.

What are the key properties of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone?

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone has a molecular weight of 579.05 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone is sourced from PubChem (CID 166573139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).