5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C34H37BrN6O3 — CID 162655242

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

5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 162655242) has the molecular formula C34H37BrN6O3 and a molecular weight of 657.61 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 162655242
• Molecular Formula: C34H37BrN6O3
• Molecular Weight: 657.61 g/mol
• Exact Mass: 656.21
• IUPAC Name: 5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
• SMILES: Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc3ccc(Br)cc3)cc2)cnn1-c1ccccc1
• InChI: InChI=1S/C34H37BrN6O3/c35-26-16-18-27(19-17-26)39-34(44)30(20-13-23-7-3-1-4-8-23)40-32(42)25-14-11-24(12-15-25)21-37-33(43)29-22-38-41(31(29)36)28-9-5-2-6-10-28/h2,5-6,9-12,14-19,22-23,30H,1,3-4,7-8,13,20-21,36H2,(H,37,43)(H,39,44)(H,40,42)/t30-/m0/s1
• InChIKey: JZPOQLLWKKSDMN-PMERELPUSA-N
• XLogP: 6.24
• TPSA: 131.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.61
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 162655242) is 5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

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

The canonical SMILES for 5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc3ccc(Br)cc3)cc2)cnn1-c1ccccc1.

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

The InChIKey is JZPOQLLWKKSDMN-PMERELPUSA-N. The full InChI is InChI=1S/C34H37BrN6O3/c35-26-16-18-27(19-17-26)39-34(44)30(20-13-23-7-3-1-4-8-23)40-32(42)25-14-11-24(12-15-25)21-37-33(43)29-22-38-41(31(29)36)28-9-5-2-6-10-28/h2,5-6,9-12,14-19,22-23,30H,1,3-4,7-8,13,20-21,36H2,(H,37,43)(H,39,44)(H,40,42)/t30-/m0/s1.

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

5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 657.61 g/mol, XLogP of 6.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 162655242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).