methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate

C31H32F3N7O3 — CID 166347023

About methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate

methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate (PubChem CID 166347023) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate
• PubChem CID: 166347023
• Molecular Formula: C31H32F3N7O3
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.25
• IUPAC Name: methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate
• SMILES: COC(=O)c1c(F)cc(-n2cc(CN3[C@H](C)CN(C(=O)c4nn(-c5ccc(C)cc5F)c5c4CCC5)C[C@@H]3C)nn2)cc1F
• InChI: InChI=1S/C31H32F3N7O3/c1-17-8-9-27(23(32)10-17)41-26-7-5-6-22(26)29(36-41)30(42)38-13-18(2)39(19(3)14-38)15-20-16-40(37-35-20)21-11-24(33)28(25(34)12-21)31(43)44-4/h8-12,16,18-19H,5-7,13-15H2,1-4H3/t18-,19+
• InChIKey: LOORHRAXFHRJTP-KDURUIRLSA-N
• XLogP: 4.19
• TPSA: 98.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate?

The IUPAC name of methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate (CID 166347023) is methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate.

What is the SMILES notation for methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate?

The canonical SMILES for methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate is COC(=O)c1c(F)cc(-n2cc(CN3[C@H](C)CN(C(=O)c4nn(-c5ccc(C)cc5F)c5c4CCC5)C[C@@H]3C)nn2)cc1F.

What is the InChIKey of methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate?

The InChIKey is LOORHRAXFHRJTP-KDURUIRLSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c1-17-8-9-27(23(32)10-17)41-26-7-5-6-22(26)29(36-41)30(42)38-13-18(2)39(19(3)14-38)15-20-16-40(37-35-20)21-11-24(33)28(25(34)12-21)31(43)44-4/h8-12,16,18-19H,5-7,13-15H2,1-4H3/t18-,19+.

What are the key properties of methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate?

methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate has a molecular weight of 607.64 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate is sourced from PubChem (CID 166347023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).