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

C22H15ClF4N6O3S — CID 59354428

IUPAC3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H15ClF4N6O3S/c1-37(35,36)32-20(34)13-4-2-3-12(9-13)15-11-28-21(29-14-5-6-17(24)16(23)10-14)30-19(15)33-8-7-18(31-33)22(25,26)27/h2-11H,1H3,(H,32,34)(H,28,29,30)
InChIKeyANBVRDOABAPIAN-UHFFFAOYSA-N
MW554.91 g/mol
LogP4.57
Rot. Bonds6

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

3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide (PubChem CID 59354428) has the molecular formula C22H15ClF4N6O3S and a molecular weight of 554.91 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide
PubChem CID59354428
Molecular FormulaC22H15ClF4N6O3S
Molecular Weight554.91 g/mol
Exact Mass554.06
IUPAC Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H15ClF4N6O3S/c1-37(35,36)32-20(34)13-4-2-3-12(9-13)15-11-28-21(29-14-5-6-17(24)16(23)10-14)30-19(15)33-8-7-18(31-33)22(25,26)27/h2-11H,1H3,(H,32,34)(H,28,29,30)
InChIKeyANBVRDOABAPIAN-UHFFFAOYSA-N
XLogP4.57
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.91
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methylsulfonylbenzamide?
The IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide (CID 59354428) is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=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-methylsulfonylbenzamide?
The InChIKey is ANBVRDOABAPIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O3S/c1-37(35,36)32-20(34)13-4-2-3-12(9-13)15-11-28-21(29-14-5-6-17(24)16(23)10-14)30-19(15)33-8-7-18(31-33)22(25,26)27/h2-11H,1H3,(H,32,34)(H,28,29,30).
What are the key properties of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide?
3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylbenzamide has a molecular weight of 554.91 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylsulfonylbenzamide is sourced from PubChem (CID 59354428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).