2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate

C33H32FN7O3 — CID 163204640

IUPAC2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
SMILESCc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)OCCN4CCNCC4)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C33H32FN7O3/c1-22-5-4-8-30(37-22)32-28(26-9-10-36-29-7-3-2-6-27(26)29)20-41(39-32)21-31(42)38-25-18-23(17-24(34)19-25)33(43)44-16-15-40-13-11-35-12-14-40/h2-10,17-20,35H,11-16,21H2,1H3,(H,38,42)
InChIKeyIULPVLPJSYRUDQ-UHFFFAOYSA-N
MW593.66 g/mol
LogP4.31
Rot. Bonds9

About 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate

2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 163204640) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
PubChem CID163204640
Molecular FormulaC33H32FN7O3
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC Name2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
SMILESCc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)OCCN4CCNCC4)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C33H32FN7O3/c1-22-5-4-8-30(37-22)32-28(26-9-10-36-29-7-3-2-6-27(26)29)20-41(39-32)21-31(42)38-25-18-23(17-24(34)19-25)33(43)44-16-15-40-13-11-35-12-14-40/h2-10,17-20,35H,11-16,21H2,1H3,(H,38,42)
InChIKeyIULPVLPJSYRUDQ-UHFFFAOYSA-N
XLogP4.31
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (CID 163204640) is 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is Cc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)OCCN4CCNCC4)c3)cc2-c2ccnc3ccccc23)n1.
What is the InChIKey of 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is IULPVLPJSYRUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-22-5-4-8-30(37-22)32-28(26-9-10-36-29-7-3-2-6-27(26)29)20-41(39-32)21-31(42)38-25-18-23(17-24(34)19-25)33(43)44-16-15-40-13-11-35-12-14-40/h2-10,17-20,35H,11-16,21H2,1H3,(H,38,42).
What are the key properties of 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 593.66 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 163204640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).