3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

C32H40FN13O3 — CID 143573208

About 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide (PubChem CID 143573208) has the molecular formula C32H40FN13O3 and a molecular weight of 673.76 g/mol. Its IUPAC name is 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 143573208
• Molecular Formula: C32H40FN13O3
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.34
• IUPAC Name: 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• SMILES: CN1CCN(CCCNC(=O)c2cc(-c3ncc(F)c4c(C(=O)C(=O)N5CCN(/C(=N/N)N(N)c6ccccc6)CC5)c[nH]c34)n[nH]2)CC1
• InChI: InChI=1S/C32H40FN13O3/c1-42-10-12-43(13-11-42)9-5-8-36-30(48)25-18-24(40-41-25)27-28-26(23(33)20-38-27)22(19-37-28)29(47)31(49)44-14-16-45(17-15-44)32(39-34)46(35)21-6-3-2-4-7-21/h2-4,6-7,18-20,37H,5,8-17,34-35H2,1H3,(H,36,48)(H,40,41)/b39-32-
• InChIKey: FMWCSPXIZKYUKP-IJGATTDUSA-N
• XLogP: 0.40
• TPSA: 201.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide (CID 143573208) is 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide is CN1CCN(CCCNC(=O)c2cc(-c3ncc(F)c4c(C(=O)C(=O)N5CCN(/C(=N/N)N(N)c6ccccc6)CC5)c[nH]c34)n[nH]2)CC1.

What is the InChIKey of 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?

The InChIKey is FMWCSPXIZKYUKP-IJGATTDUSA-N. The full InChI is InChI=1S/C32H40FN13O3/c1-42-10-12-43(13-11-42)9-5-8-36-30(48)25-18-24(40-41-25)27-28-26(23(33)20-38-27)22(19-37-28)29(47)31(49)44-14-16-45(17-15-44)32(39-34)46(35)21-6-3-2-4-7-21/h2-4,6-7,18-20,37H,5,8-17,34-35H2,1H3,(H,36,48)(H,40,41)/b39-32-.

What are the key properties of 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?

3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide has a molecular weight of 673.76 g/mol, XLogP of 0.40, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 143573208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).