4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid

C26H19FN6O3 — CID 67222758

IUPAC4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid
SMILESO=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)O)cc4)ccc23)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C26H19FN6O3/c27-18-2-1-3-19(11-18)30-24(34)13-20-12-23(33-32-20)31-25-21-9-8-17(10-22(21)28-14-29-25)15-4-6-16(7-5-15)26(35)36/h1-12,14H,13H2,(H,30,34)(H,35,36)(H2,28,29,31,32,33)
InChIKeyXZKTXYRZTMJSPI-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.78
Rot. Bonds7

About 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid

4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid (PubChem CID 67222758) has the molecular formula C26H19FN6O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid
PubChem CID67222758
Molecular FormulaC26H19FN6O3
Molecular Weight482.48 g/mol
Exact Mass482.15
IUPAC Name4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid
SMILESO=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)O)cc4)ccc23)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C26H19FN6O3/c27-18-2-1-3-19(11-18)30-24(34)13-20-12-23(33-32-20)31-25-21-9-8-17(10-22(21)28-14-29-25)15-4-6-16(7-5-15)26(35)36/h1-12,14H,13H2,(H,30,34)(H,35,36)(H2,28,29,31,32,33)
InChIKeyXZKTXYRZTMJSPI-UHFFFAOYSA-N
XLogP4.78
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid with MolForge

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Related Compounds

2-(4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 44631910
2-Fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
CID 127026114
5-(3-chloro-4-fluoroanilino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664059
US9862707, Example 13
CID 118393689
US9862707, Example 19
CID 118393800
US9862707, Example 42
CID 118408683
US9862707, Example 52
CID 118408687
US9862707, Example 56
CID 118408704
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013251
4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]quinazoline-7-carboxylic acid
CID 44294485
4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]quinazoline-5-carboxylic acid
CID 44294651
4-[[[6-[(3-Aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
CID 177377419

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid?
The IUPAC name of 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid (CID 67222758) is 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid?
The canonical SMILES for 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid is O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)O)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.
What is the InChIKey of 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid?
The InChIKey is XZKTXYRZTMJSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O3/c27-18-2-1-3-19(11-18)30-24(34)13-20-12-23(33-32-20)31-25-21-9-8-17(10-22(21)28-14-29-25)15-4-6-16(7-5-15)26(35)36/h1-12,14H,13H2,(H,30,34)(H,35,36)(H2,28,29,31,32,33).
What are the key properties of 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid?
4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid has a molecular weight of 482.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoic acid is sourced from PubChem (CID 67222758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).