3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid

C23H15ClF4N6O3 — CID 59353861

IUPAC3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H15ClF4N6O3/c1-11(35)30-15-7-12(6-13(8-15)21(36)37)16-10-29-22(31-14-2-3-18(25)17(24)9-14)32-20(16)34-5-4-19(33-34)23(26,27)28/h2-10H,1H3,(H,30,35)(H,36,37)(H,29,31,32)
InChIKeyDMFZNXJAGLQUFP-UHFFFAOYSA-N
MW534.86 g/mol
LogP5.54
Rot. Bonds6

About 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid

3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid (PubChem CID 59353861) has the molecular formula C23H15ClF4N6O3 and a molecular weight of 534.86 g/mol. Its IUPAC name is 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid
PubChem CID59353861
Molecular FormulaC23H15ClF4N6O3
Molecular Weight534.86 g/mol
Exact Mass534.08
IUPAC Name3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H15ClF4N6O3/c1-11(35)30-15-7-12(6-13(8-15)21(36)37)16-10-29-22(31-14-2-3-18(25)17(24)9-14)32-20(16)34-5-4-19(33-34)23(26,27)28/h2-10H,1H3,(H,30,35)(H,36,37)(H,29,31,32)
InChIKeyDMFZNXJAGLQUFP-UHFFFAOYSA-N
XLogP5.54
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.86
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid (CID 59353861) is 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid is CC(=O)Nc1cc(C(=O)O)cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid?
The InChIKey is DMFZNXJAGLQUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N6O3/c1-11(35)30-15-7-12(6-13(8-15)21(36)37)16-10-29-22(31-14-2-3-18(25)17(24)9-14)32-20(16)34-5-4-19(33-34)23(26,27)28/h2-10H,1H3,(H,30,35)(H,36,37)(H,29,31,32).
What are the key properties of 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid?
3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid has a molecular weight of 534.86 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 59353861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).