N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide

C39H50F2N6O4 — CID 158767068

About N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 158767068) has the molecular formula C39H50F2N6O4 and a molecular weight of 704.86 g/mol. Its IUPAC name is N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 158767068
• Molecular Formula: C39H50F2N6O4
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.39
• IUPAC Name: N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(CCC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C39H50F2N6O4/c1-3-35(49)43-32(38(51)46-24-22-45(23-25-46)27-30-8-6-5-7-9-30)26-29-12-10-28(11-13-29)14-15-34(48)36(31-16-19-39(40,41)20-17-31)44-37(50)33-18-21-42-47(33)4-2/h5-13,18,21,31-32,36H,3-4,14-17,19-20,22-27H2,1-2H3,(H,43,49)(H,44,50)/t32-,36+/m1/s1
• InChIKey: IPJVFYJLWLQRLV-KUFVUHJUSA-N
• XLogP: 4.81
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide (CID 158767068) is N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(CCC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is IPJVFYJLWLQRLV-KUFVUHJUSA-N. The full InChI is InChI=1S/C39H50F2N6O4/c1-3-35(49)43-32(38(51)46-24-22-45(23-25-46)27-30-8-6-5-7-9-30)26-29-12-10-28(11-13-29)14-15-34(48)36(31-16-19-39(40,41)20-17-31)44-37(50)33-18-21-42-47(33)4-2/h5-13,18,21,31-32,36H,3-4,14-17,19-20,22-27H2,1-2H3,(H,43,49)(H,44,50)/t32-,36+/m1/s1.

What are the key properties of N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide?

N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 704.86 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 158767068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).