5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C32H41N7O3 — CID 146675161

About 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 146675161) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 146675161
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
• SMILES: Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCNCC3)cc2)cnn1-c1ccccc1
• InChI: InChI=1S/C32H41N7O3/c33-29-27(22-36-39(29)26-9-5-2-6-10-26)31(41)35-21-24-11-14-25(15-12-24)30(40)37-28(16-13-23-7-3-1-4-8-23)32(42)38-19-17-34-18-20-38/h2,5-6,9-12,14-15,22-23,28,34H,1,3-4,7-8,13,16-21,33H2,(H,35,41)(H,37,40)/t28-/m0/s1
• InChIKey: ZUFIQRHWQJDYDJ-NDEPHWFRSA-N
• XLogP: 3.28
• TPSA: 134.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 146675161) is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCNCC3)cc2)cnn1-c1ccccc1.

What is the InChIKey of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is ZUFIQRHWQJDYDJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H41N7O3/c33-29-27(22-36-39(29)26-9-5-2-6-10-26)31(41)35-21-24-11-14-25(15-12-24)30(40)37-28(16-13-23-7-3-1-4-8-23)32(42)38-19-17-34-18-20-38/h2,5-6,9-12,14-15,22-23,28,34H,1,3-4,7-8,13,16-21,33H2,(H,35,41)(H,37,40)/t28-/m0/s1.

What are the key properties of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 146675161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).