3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide

C20H17F5N4O3S — CID 90128255

IUPAC3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(F)F)cc1C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H17F5N4O3S/c1-19(21,22)17-9-16(29(2)28-17)18(30)27-10-13-6-7-15(11-26-13)33(31,32)14-5-3-4-12(8-14)20(23,24)25/h3-9,11H,10H2,1-2H3,(H,27,30)
InChIKeyLSFLEFIFEPRUMX-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.71
Rot. Bonds6

About 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide

3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide (PubChem CID 90128255) has the molecular formula C20H17F5N4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide
PubChem CID90128255
Molecular FormulaC20H17F5N4O3S
Molecular Weight488.44 g/mol
Exact Mass488.09
IUPAC Name3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(F)F)cc1C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H17F5N4O3S/c1-19(21,22)17-9-16(29(2)28-17)18(30)27-10-13-6-7-15(11-26-13)33(31,32)14-5-3-4-12(8-14)20(23,24)25/h3-9,11H,10H2,1-2H3,(H,27,30)
InChIKeyLSFLEFIFEPRUMX-UHFFFAOYSA-N
XLogP3.71
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide (CID 90128255) is 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide is Cn1nc(C(C)(F)F)cc1C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide?
The InChIKey is LSFLEFIFEPRUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O3S/c1-19(21,22)17-9-16(29(2)28-17)18(30)27-10-13-6-7-15(11-26-13)33(31,32)14-5-3-4-12(8-14)20(23,24)25/h3-9,11H,10H2,1-2H3,(H,27,30).
What are the key properties of 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide?
3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide has a molecular weight of 488.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 90128255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).