[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine

C11H18F2N4O2S — CID 120778098

IUPAC[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2cnn(CC(F)F)c2)C1
InChIInChI=1S/C11H18F2N4O2S/c1-11(7-14)2-3-17(8-11)20(18,19)9-4-15-16(5-9)6-10(12)13/h4-5,10H,2-3,6-8,14H2,1H3
InChIKeyDLYPPSPHZDKXTR-UHFFFAOYSA-N
MW308.35 g/mol
LogP0.51
Rot. Bonds5

About [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine

[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120778098) has the molecular formula C11H18F2N4O2S and a molecular weight of 308.35 g/mol. Its IUPAC name is [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120778098
Molecular FormulaC11H18F2N4O2S
Molecular Weight308.35 g/mol
Exact Mass308.11
IUPAC Name[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2cnn(CC(F)F)c2)C1
InChIInChI=1S/C11H18F2N4O2S/c1-11(7-14)2-3-17(8-11)20(18,19)9-4-15-16(5-9)6-10(12)13/h4-5,10H,2-3,6-8,14H2,1H3
InChIKeyDLYPPSPHZDKXTR-UHFFFAOYSA-N
XLogP0.51
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine (CID 120778098) is [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2cnn(CC(F)F)c2)C1.
What is the InChIKey of [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is DLYPPSPHZDKXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4O2S/c1-11(7-14)2-3-17(8-11)20(18,19)9-4-15-16(5-9)6-10(12)13/h4-5,10H,2-3,6-8,14H2,1H3.
What are the key properties of [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 308.35 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120778098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).