2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide

C18H19F2N3O4S — CID 91904280

IUPAC2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1OC1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H19F2N3O4S/c1-22(2)18(24)14-4-3-8-21-17(14)27-12-7-9-23(11-12)28(25,26)13-5-6-15(19)16(20)10-13/h3-6,8,10,12H,7,9,11H2,1-2H3
InChIKeyVBEHXEVKCBHCNK-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.90
Rot. Bonds5

About 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide

2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide (PubChem CID 91904280) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
PubChem CID91904280
Molecular FormulaC18H19F2N3O4S
Molecular Weight411.43 g/mol
Exact Mass411.11
IUPAC Name2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1OC1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H19F2N3O4S/c1-22(2)18(24)14-4-3-8-21-17(14)27-12-7-9-23(11-12)28(25,26)13-5-6-15(19)16(20)10-13/h3-6,8,10,12H,7,9,11H2,1-2H3
InChIKeyVBEHXEVKCBHCNK-UHFFFAOYSA-N
XLogP1.90
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide (CID 91904280) is 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1cccnc1OC1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is VBEHXEVKCBHCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-22(2)18(24)14-4-3-8-21-17(14)27-12-7-9-23(11-12)28(25,26)13-5-6-15(19)16(20)10-13/h3-6,8,10,12H,7,9,11H2,1-2H3.
What are the key properties of 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 91904280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).