ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate

C26H34FN5O7 — CID 66856958

About ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate (PubChem CID 66856958) has the molecular formula C26H34FN5O7 and a molecular weight of 547.58 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
• PubChem CID: 66856958
• Molecular Formula: C26H34FN5O7
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.24
• IUPAC Name: ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(=O)n(-c3cccc(F)c3)[nH]2)C(C)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H34FN5O7/c1-6-38-25(37)31-12-10-30(11-13-31)23(35)21(16(2)24(36)39-26(3,4)5)28-22(34)19-15-20(33)32(29-19)18-9-7-8-17(27)14-18/h7-9,14-16,21,29H,6,10-13H2,1-5H3,(H,28,34)/t16?,21-/m0/s1
• InChIKey: MMRKHMLTXNUDMN-MRNPHLECSA-N
• XLogP: 1.68
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate (CID 66856958) is ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(=O)n(-c3cccc(F)c3)[nH]2)C(C)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate?

The InChIKey is MMRKHMLTXNUDMN-MRNPHLECSA-N. The full InChI is InChI=1S/C26H34FN5O7/c1-6-38-25(37)31-12-10-30(11-13-31)23(35)21(16(2)24(36)39-26(3,4)5)28-22(34)19-15-20(33)32(29-19)18-9-7-8-17(27)14-18/h7-9,14-16,21,29H,6,10-13H2,1-5H3,(H,28,34)/t16?,21-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate has a molecular weight of 547.58 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66856958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).