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

C33H31FN6O4 — CID 163204650

IUPAC2-morpholin-4-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)OCCN4CCOCC4)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C33H31FN6O4/c1-22-5-4-8-30(36-22)32-28(26-9-10-35-29-7-3-2-6-27(26)29)20-40(38-32)21-31(41)37-25-18-23(17-24(34)19-25)33(42)44-16-13-39-11-14-43-15-12-39/h2-10,17-20H,11-16,21H2,1H3,(H,37,41)
InChIKeyPWDCTAQZAVGDOL-UHFFFAOYSA-N
MW594.65 g/mol
LogP4.74
Rot. Bonds9

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

2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 163204650) has the molecular formula C33H31FN6O4 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
PubChem CID163204650
Molecular FormulaC33H31FN6O4
Molecular Weight594.65 g/mol
Exact Mass594.24
IUPAC Name2-morpholin-4-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)OCCN4CCOCC4)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C33H31FN6O4/c1-22-5-4-8-30(36-22)32-28(26-9-10-35-29-7-3-2-6-27(26)29)20-40(38-32)21-31(41)37-25-18-23(17-24(34)19-25)33(42)44-16-13-39-11-14-43-15-12-39/h2-10,17-20H,11-16,21H2,1H3,(H,37,41)
InChIKeyPWDCTAQZAVGDOL-UHFFFAOYSA-N
XLogP4.74
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (CID 163204650) is 2-morpholin-4-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-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for 2-morpholin-4-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)OCCN4CCOCC4)c3)cc2-c2ccnc3ccccc23)n1.
What is the InChIKey of 2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is PWDCTAQZAVGDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O4/c1-22-5-4-8-30(36-22)32-28(26-9-10-35-29-7-3-2-6-27(26)29)20-40(38-32)21-31(41)37-25-18-23(17-24(34)19-25)33(42)44-16-13-39-11-14-43-15-12-39/h2-10,17-20H,11-16,21H2,1H3,(H,37,41).
What are the key properties of 2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 594.65 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 163204650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).