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

C33H40FN13O3 — CID 89320320

IUPAC3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
SMILESC=NN(/C(=N\N)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)NCCCN5CCN(C)CC5)[nH]n4)ncc(F)c23)CC1)c1ccccc1
InChIInChI=1S/C33H40FN13O3/c1-36-47(22-7-4-3-5-8-22)33(40-35)46-17-15-45(16-18-46)32(50)30(48)23-20-38-29-27(23)24(34)21-39-28(29)25-19-26(42-41-25)31(49)37-9-6-10-44-13-11-43(2)12-14-44/h3-5,7-8,19-21,38H,1,6,9-18,35H2,2H3,(H,37,49)(H,41,42)/b40-33-
InChIKeyXNEJKNRIEWFZDF-WORPLNTISA-N
MW685.77 g/mol
LogP1.14
Rot. Bonds10

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

3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide (PubChem CID 89320320) has the molecular formula C33H40FN13O3 and a molecular weight of 685.77 g/mol. Its IUPAC name is 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
PubChem CID89320320
Molecular FormulaC33H40FN13O3
Molecular Weight685.77 g/mol
Exact Mass685.34
IUPAC Name3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
SMILESC=NN(/C(=N\N)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)NCCCN5CCN(C)CC5)[nH]n4)ncc(F)c23)CC1)c1ccccc1
InChIInChI=1S/C33H40FN13O3/c1-36-47(22-7-4-3-5-8-22)33(40-35)46-17-15-45(16-18-46)32(50)30(48)23-20-38-29-27(23)24(34)21-39-28(29)25-19-26(42-41-25)31(49)37-9-6-10-44-13-11-43(2)12-14-44/h3-5,7-8,19-21,38H,1,6,9-18,35H2,2H3,(H,37,49)(H,41,42)/b40-33-
InChIKeyXNEJKNRIEWFZDF-WORPLNTISA-N
XLogP1.14
TPSA187.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.77
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide (CID 89320320) is 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-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-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide is C=NN(/C(=N\N)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)NCCCN5CCN(C)CC5)[nH]n4)ncc(F)c23)CC1)c1ccccc1.
What is the InChIKey of 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The InChIKey is XNEJKNRIEWFZDF-WORPLNTISA-N. The full InChI is InChI=1S/C33H40FN13O3/c1-36-47(22-7-4-3-5-8-22)33(40-35)46-17-15-45(16-18-46)32(50)30(48)23-20-38-29-27(23)24(34)21-39-28(29)25-19-26(42-41-25)31(49)37-9-6-10-44-13-11-43(2)12-14-44/h3-5,7-8,19-21,38H,1,6,9-18,35H2,2H3,(H,37,49)(H,41,42)/b40-33-.
What are the key properties of 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?
3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide has a molecular weight of 685.77 g/mol, XLogP of 1.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 89320320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).