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

C21H12ClF4N5O2 — CID 59354125

IUPAC3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H12ClF4N5O2/c22-15-9-13(4-5-16(15)23)28-20-27-10-14(11-2-1-3-12(8-11)19(32)33)18(29-20)31-7-6-17(30-31)21(24,25)26/h1-10H,(H,32,33)(H,27,28,29)
InChIKeySJADUBXFMPFJBS-UHFFFAOYSA-N
MW477.81 g/mol
LogP5.58
Rot. Bonds5

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

3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid (PubChem CID 59354125) has the molecular formula C21H12ClF4N5O2 and a molecular weight of 477.81 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid
PubChem CID59354125
Molecular FormulaC21H12ClF4N5O2
Molecular Weight477.81 g/mol
Exact Mass477.06
IUPAC Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H12ClF4N5O2/c22-15-9-13(4-5-16(15)23)28-20-27-10-14(11-2-1-3-12(8-11)19(32)33)18(29-20)31-7-6-17(30-31)21(24,25)26/h1-10H,(H,32,33)(H,27,28,29)
InChIKeySJADUBXFMPFJBS-UHFFFAOYSA-N
XLogP5.58
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.81
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid (CID 59354125) is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid is O=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid?
The InChIKey is SJADUBXFMPFJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4N5O2/c22-15-9-13(4-5-16(15)23)28-20-27-10-14(11-2-1-3-12(8-11)19(32)33)18(29-20)31-7-6-17(30-31)21(24,25)26/h1-10H,(H,32,33)(H,27,28,29).
What are the key properties of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid?
3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid has a molecular weight of 477.81 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 59354125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).