3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid

C27H20FN5O3 — CID 163204626

IUPAC3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid
SMILESCc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)O)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C27H20FN5O3/c1-16-5-4-8-24(30-16)26-22(20-9-10-29-23-7-3-2-6-21(20)23)14-33(32-26)15-25(34)31-19-12-17(27(35)36)11-18(28)13-19/h2-14H,15H2,1H3,(H,31,34)(H,35,36)
InChIKeyQRCTUQBJRSDCEB-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.94
Rot. Bonds6

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

3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid (PubChem CID 163204626) has the molecular formula C27H20FN5O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid
PubChem CID163204626
Molecular FormulaC27H20FN5O3
Molecular Weight481.49 g/mol
Exact Mass481.16
IUPAC Name3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid
SMILESCc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)O)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C27H20FN5O3/c1-16-5-4-8-24(30-16)26-22(20-9-10-29-23-7-3-2-6-21(20)23)14-33(32-26)15-25(34)31-19-12-17(27(35)36)11-18(28)13-19/h2-14H,15H2,1H3,(H,31,34)(H,35,36)
InChIKeyQRCTUQBJRSDCEB-UHFFFAOYSA-N
XLogP4.94
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
CID 169006686
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
CID 163204623
N-[(2,6-dimethylphenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide
CID 156744882
methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline
CID 159724711
2-[4-(4-methoxyquinolin-6-yl)-5-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-phenylacetamide
CID 54585426
N-(3-cyanophenyl)-3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]propanamide
CID 54580509
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
4-[2-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)quinoline-7-carboxamide
CID 10458865
N-(3-fluorophenyl)-2-(3-morpholin-4-yl-4-phenylpyrazol-1-yl)acetamide
CID 52905917
N-(3-fluorophenyl)-2-[4-(quinazolin-4-ylamino)pyrazol-1-yl]acetamide
CID 154455652
N-(3-fluorophenyl)-2-[4-(4-methylphenyl)-3-morpholin-4-ylpyrazol-1-yl]acetamide
CID 52905942
N-(3,5-difluorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 27055170

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid (CID 163204626) is 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid is Cc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)O)c3)cc2-c2ccnc3ccccc23)n1.
What is the InChIKey of 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid?
The InChIKey is QRCTUQBJRSDCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O3/c1-16-5-4-8-24(30-16)26-22(20-9-10-29-23-7-3-2-6-21(20)23)14-33(32-26)15-25(34)31-19-12-17(27(35)36)11-18(28)13-19/h2-14H,15H2,1H3,(H,31,34)(H,35,36).
What are the key properties of 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid?
3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid has a molecular weight of 481.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 163204626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).