ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

C19H17ClF3N5O5S2 — CID 11519648

IUPACethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F
InChIInChI=1S/C19H17ClF3N5O5S2/c1-2-33-17(29)12-9-11(10-24)16(25-15(12)19(21,22)23)27-5-7-28(8-6-27)18(30)26-35(31,32)14-4-3-13(20)34-14/h3-4,9H,2,5-8H2,1H3,(H,26,30)
InChIKeyPJSGCRCJPIGURW-UHFFFAOYSA-N
MW551.96 g/mol
LogP3.08
Rot. Bonds5

About ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 11519648) has the molecular formula C19H17ClF3N5O5S2 and a molecular weight of 551.96 g/mol. Its IUPAC name is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID11519648
Molecular FormulaC19H17ClF3N5O5S2
Molecular Weight551.96 g/mol
Exact Mass551.03
IUPAC Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F
InChIInChI=1S/C19H17ClF3N5O5S2/c1-2-33-17(29)12-9-11(10-24)16(25-15(12)19(21,22)23)27-5-7-28(8-6-27)18(30)26-35(31,32)14-4-3-13(20)34-14/h3-4,9H,2,5-8H2,1H3,(H,26,30)
InChIKeyPJSGCRCJPIGURW-UHFFFAOYSA-N
XLogP3.08
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.96
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 11519648) is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PJSGCRCJPIGURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O5S2/c1-2-33-17(29)12-9-11(10-24)16(25-15(12)19(21,22)23)27-5-7-28(8-6-27)18(30)26-35(31,32)14-4-3-13(20)34-14/h3-4,9H,2,5-8H2,1H3,(H,26,30).
What are the key properties of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 551.96 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 11519648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).