3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide

C23H17ClF4N6O — CID 59354513

IUPAC3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H17ClF4N6O/c1-33(2)21(35)14-5-3-4-13(10-14)16-12-29-22(30-15-6-7-18(25)17(24)11-15)31-20(16)34-9-8-19(32-34)23(26,27)28/h3-12H,1-2H3,(H,29,30,31)
InChIKeyUSFXBQMGRZWAAF-UHFFFAOYSA-N
MW504.88 g/mol
LogP5.59
Rot. Bonds5

About 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide

3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide (PubChem CID 59354513) has the molecular formula C23H17ClF4N6O and a molecular weight of 504.88 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide
PubChem CID59354513
Molecular FormulaC23H17ClF4N6O
Molecular Weight504.88 g/mol
Exact Mass504.11
IUPAC Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H17ClF4N6O/c1-33(2)21(35)14-5-3-4-13(10-14)16-12-29-22(30-15-6-7-18(25)17(24)11-15)31-20(16)34-9-8-19(32-34)23(26,27)28/h3-12H,1-2H3,(H,29,30,31)
InChIKeyUSFXBQMGRZWAAF-UHFFFAOYSA-N
XLogP5.59
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.88
LogP ≤ 55.59
H-Bond Donors ≤ 51
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]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide (CID 59354513) is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide is CN(C)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]-N,N-dimethylbenzamide?
The InChIKey is USFXBQMGRZWAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O/c1-33(2)21(35)14-5-3-4-13(10-14)16-12-29-22(30-15-6-7-18(25)17(24)11-15)31-20(16)34-9-8-19(32-34)23(26,27)28/h3-12H,1-2H3,(H,29,30,31).
What are the key properties of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide?
3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 504.88 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 59354513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).