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

C34H34FN7O3 — CID 163204618

IUPAC2-(4-methylpiperazin-1-yl)ethyl 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)OCCN4CCN(C)CC4)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C34H34FN7O3/c1-23-6-5-9-31(37-23)33-29(27-10-11-36-30-8-4-3-7-28(27)30)21-42(39-33)22-32(43)38-26-19-24(18-25(35)20-26)34(44)45-17-16-41-14-12-40(2)13-15-41/h3-11,18-21H,12-17,22H2,1-2H3,(H,38,43)
InChIKeyUOFYUZLZNLLWAA-UHFFFAOYSA-N
MW607.69 g/mol
LogP4.65
Rot. Bonds9

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

2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 163204618) has the molecular formula C34H34FN7O3 and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
PubChem CID163204618
Molecular FormulaC34H34FN7O3
Molecular Weight607.69 g/mol
Exact Mass607.27
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 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)OCCN4CCN(C)CC4)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C34H34FN7O3/c1-23-6-5-9-31(37-23)33-29(27-10-11-36-30-8-4-3-7-28(27)30)21-42(39-33)22-32(43)38-26-19-24(18-25(35)20-26)34(44)45-17-16-41-14-12-40(2)13-15-41/h3-11,18-21H,12-17,22H2,1-2H3,(H,38,43)
InChIKeyUOFYUZLZNLLWAA-UHFFFAOYSA-N
XLogP4.65
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.69
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (CID 163204618) is 2-(4-methylpiperazin-1-yl)ethyl 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-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 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)OCCN4CCN(C)CC4)c3)cc2-c2ccnc3ccccc23)n1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is UOFYUZLZNLLWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O3/c1-23-6-5-9-31(37-23)33-29(27-10-11-36-30-8-4-3-7-28(27)30)21-42(39-33)22-32(43)38-26-19-24(18-25(35)20-26)34(44)45-17-16-41-14-12-40(2)13-15-41/h3-11,18-21H,12-17,22H2,1-2H3,(H,38,43).
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 607.69 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 163204618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).