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

C38H49F2N7O4 — CID 155024826

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

N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 155024826) has the molecular formula C38H49F2N7O4 and a molecular weight of 705.85 g/mol. Its IUPAC name is N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 155024826
• Molecular Formula: C38H49F2N7O4
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.38
• IUPAC Name: N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCC(=O)NC(Cc1ccc(CNC(=O)C(NC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C38H49F2N7O4/c1-3-33(48)43-31(37(51)46-22-20-45(21-23-46)26-29-8-6-5-7-9-29)24-27-10-12-28(13-11-27)25-41-36(50)34(30-14-17-38(39,40)18-15-30)44-35(49)32-16-19-42-47(32)4-2/h5-13,16,19,30-31,34H,3-4,14-15,17-18,20-26H2,1-2H3,(H,41,50)(H,43,48)(H,44,49)
• InChIKey: HARDVMKAVFMVDH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 155024826) is N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

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

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

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

The InChIKey is HARDVMKAVFMVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F2N7O4/c1-3-33(48)43-31(37(51)46-22-20-45(21-23-46)26-29-8-6-5-7-9-29)24-27-10-12-28(13-11-27)25-41-36(50)34(30-14-17-38(39,40)18-15-30)44-35(49)32-16-19-42-47(32)4-2/h5-13,16,19,30-31,34H,3-4,14-15,17-18,20-26H2,1-2H3,(H,41,50)(H,43,48)(H,44,49).

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

N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 705.85 g/mol, XLogP of 3.92, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 155024826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).