1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone

C34H32F2N4O3 — CID 147720050

About 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone

1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone (PubChem CID 147720050) has the molecular formula C34H32F2N4O3 and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 147720050
• Molecular Formula: C34H32F2N4O3
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.24
• IUPAC Name: 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc3c(cc2C)C=C(C(=O)c2cnn(-c4c(C)cc(Oc5ccccc5F)cc4F)c2N)C3)CC1
• InChI: InChI=1S/C34H32F2N4O3/c1-19-12-23-14-25(15-24(23)16-27(19)22-8-10-39(11-9-22)21(3)41)33(42)28-18-38-40(34(28)37)32-20(2)13-26(17-30(32)36)43-31-7-5-4-6-29(31)35/h4-7,12-14,16-18,22H,8-11,15,37H2,1-3H3
• InChIKey: GWJWGPNTDFARPM-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone (CID 147720050) is 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc3c(cc2C)C=C(C(=O)c2cnn(-c4c(C)cc(Oc5ccccc5F)cc4F)c2N)C3)CC1.

What is the InChIKey of 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone?

The InChIKey is GWJWGPNTDFARPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O3/c1-19-12-23-14-25(15-24(23)16-27(19)22-8-10-39(11-9-22)21(3)41)33(42)28-18-38-40(34(28)37)32-20(2)13-26(17-30(32)36)43-31-7-5-4-6-29(31)35/h4-7,12-14,16-18,22H,8-11,15,37H2,1-3H3.

What are the key properties of 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone?

1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone has a molecular weight of 582.65 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 147720050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).