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

C33H33FN6O3 — CID 163204653

IUPAC2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1cc(F)cc(NC(=O)Cn2cc(-c3ccnc4ccccc34)c(-c3cccc(C)n3)n2)c1
InChIInChI=1S/C33H33FN6O3/c1-4-39(5-2)15-16-43-33(42)23-17-24(34)19-25(18-23)37-31(41)21-40-20-28(32(38-40)30-12-8-9-22(3)36-30)26-13-14-35-29-11-7-6-10-27(26)29/h6-14,17-20H,4-5,15-16,21H2,1-3H3,(H,37,41)
InChIKeyDCOPQEBKSISSPX-UHFFFAOYSA-N
MW580.66 g/mol
LogP5.75
Rot. Bonds11

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

2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 163204653) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
PubChem CID163204653
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1cc(F)cc(NC(=O)Cn2cc(-c3ccnc4ccccc34)c(-c3cccc(C)n3)n2)c1
InChIInChI=1S/C33H33FN6O3/c1-4-39(5-2)15-16-43-33(42)23-17-24(34)19-25(18-23)37-31(41)21-40-20-28(32(38-40)30-12-8-9-22(3)36-30)26-13-14-35-29-11-7-6-10-27(26)29/h6-14,17-20H,4-5,15-16,21H2,1-3H3,(H,37,41)
InChIKeyDCOPQEBKSISSPX-UHFFFAOYSA-N
XLogP5.75
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (CID 163204653) is 2-(diethylamino)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-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is CCN(CC)CCOC(=O)c1cc(F)cc(NC(=O)Cn2cc(-c3ccnc4ccccc34)c(-c3cccc(C)n3)n2)c1.
What is the InChIKey of 2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is DCOPQEBKSISSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-4-39(5-2)15-16-43-33(42)23-17-24(34)19-25(18-23)37-31(41)21-40-20-28(32(38-40)30-12-8-9-22(3)36-30)26-13-14-35-29-11-7-6-10-27(26)29/h6-14,17-20H,4-5,15-16,21H2,1-3H3,(H,37,41).
What are the key properties of 2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 580.66 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 163204653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).