2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

C26H28F2N4O5S — CID 46084536

IUPAC2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc1OC
InChIInChI=1S/C26H28F2N4O5S/c1-36-23-6-5-18(14-24(23)37-2)7-9-30-26(33)22-4-3-8-29-25(22)31-10-12-32(13-11-31)38(34,35)21-16-19(27)15-20(28)17-21/h3-6,8,14-17H,7,9-13H2,1-2H3,(H,30,33)
InChIKeyLUOHCZVQPARIBR-UHFFFAOYSA-N
MW546.60 g/mol
LogP2.86
Rot. Bonds9

About 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 46084536) has the molecular formula C26H28F2N4O5S and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID46084536
Molecular FormulaC26H28F2N4O5S
Molecular Weight546.60 g/mol
Exact Mass546.17
IUPAC Name2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc1OC
InChIInChI=1S/C26H28F2N4O5S/c1-36-23-6-5-18(14-24(23)37-2)7-9-30-26(33)22-4-3-8-29-25(22)31-10-12-32(13-11-31)38(34,35)21-16-19(27)15-20(28)17-21/h3-6,8,14-17H,7,9-13H2,1-2H3,(H,30,33)
InChIKeyLUOHCZVQPARIBR-UHFFFAOYSA-N
XLogP2.86
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 46084536) is 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc1OC.
What is the InChIKey of 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is LUOHCZVQPARIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O5S/c1-36-23-6-5-18(14-24(23)37-2)7-9-30-26(33)22-4-3-8-29-25(22)31-10-12-32(13-11-31)38(34,35)21-16-19(27)15-20(28)17-21/h3-6,8,14-17H,7,9-13H2,1-2H3,(H,30,33).
What are the key properties of 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46084536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).