N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

C24H22F3N5O3S2 — CID 4231667

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H22F3N5O3S2/c1-15-22(16(2)32(31-15)14-17-7-4-3-5-8-17)30-21(33)10-12-37(34,35)23-28-18(19-9-6-11-36-19)13-20(29-23)24(25,26)27/h3-9,11,13H,10,12,14H2,1-2H3,(H,30,33)
InChIKeyGKNWGJZMNLMMEX-UHFFFAOYSA-N
MW549.60 g/mol
LogP4.89
Rot. Bonds8

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (PubChem CID 4231667) has the molecular formula C24H22F3N5O3S2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
PubChem CID4231667
Molecular FormulaC24H22F3N5O3S2
Molecular Weight549.60 g/mol
Exact Mass549.11
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H22F3N5O3S2/c1-15-22(16(2)32(31-15)14-17-7-4-3-5-8-17)30-21(33)10-12-37(34,35)23-28-18(19-9-6-11-36-19)13-20(29-23)24(25,26)27/h3-9,11,13H,10,12,14H2,1-2H3,(H,30,33)
InChIKeyGKNWGJZMNLMMEX-UHFFFAOYSA-N
XLogP4.89
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (CID 4231667) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The InChIKey is GKNWGJZMNLMMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3S2/c1-15-22(16(2)32(31-15)14-17-7-4-3-5-8-17)30-21(33)10-12-37(34,35)23-28-18(19-9-6-11-36-19)13-20(29-23)24(25,26)27/h3-9,11,13H,10,12,14H2,1-2H3,(H,30,33).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide has a molecular weight of 549.60 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is sourced from PubChem (CID 4231667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).