N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide

C21H15ClF3N5OS2 — CID 2821293

IUPACN-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCn1nc(-c2ccc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F
InChIInChI=1S/C21H15ClF3N5OS2/c1-30-18(21(23,24)25)10-15(29-30)17-7-6-16(33-17)14-8-9-26-20(28-14)32-11-19(31)27-13-4-2-12(22)3-5-13/h2-10H,11H2,1H3,(H,27,31)
InChIKeyAWQBIBTZJKFLEW-UHFFFAOYSA-N
MW509.97 g/mol
LogP6.01
Rot. Bonds6

About N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide

N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2821293) has the molecular formula C21H15ClF3N5OS2 and a molecular weight of 509.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID2821293
Molecular FormulaC21H15ClF3N5OS2
Molecular Weight509.97 g/mol
Exact Mass509.04
IUPAC NameN-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCn1nc(-c2ccc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F
InChIInChI=1S/C21H15ClF3N5OS2/c1-30-18(21(23,24)25)10-15(29-30)17-7-6-16(33-17)14-8-9-26-20(28-14)32-11-19(31)27-13-4-2-12(22)3-5-13/h2-10H,11H2,1H3,(H,27,31)
InChIKeyAWQBIBTZJKFLEW-UHFFFAOYSA-N
XLogP6.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide (CID 2821293) is N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide is Cn1nc(-c2ccc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is AWQBIBTZJKFLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5OS2/c1-30-18(21(23,24)25)10-15(29-30)17-7-6-16(33-17)14-8-9-26-20(28-14)32-11-19(31)27-13-4-2-12(22)3-5-13/h2-10H,11H2,1H3,(H,27,31).
What are the key properties of N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 509.97 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2821293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).