2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine

C13H16F3N3O3S — CID 175664799

IUPAC2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESNCC(=CF)COc1ccc(S(=O)(=O)N2CCC(F)(F)C2)cn1
InChIInChI=1S/C13H16F3N3O3S/c14-5-10(6-17)8-22-12-2-1-11(7-18-12)23(20,21)19-4-3-13(15,16)9-19/h1-2,5,7H,3-4,6,8-9,17H2
InChIKeyXSKJOFPCLAPSLQ-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.30
Rot. Bonds6

About 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine

2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine (PubChem CID 175664799) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine
PubChem CID175664799
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESNCC(=CF)COc1ccc(S(=O)(=O)N2CCC(F)(F)C2)cn1
InChIInChI=1S/C13H16F3N3O3S/c14-5-10(6-17)8-22-12-2-1-11(7-18-12)23(20,21)19-4-3-13(15,16)9-19/h1-2,5,7H,3-4,6,8-9,17H2
InChIKeyXSKJOFPCLAPSLQ-UHFFFAOYSA-N
XLogP1.30
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine (CID 175664799) is 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine is NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(F)(F)C2)cn1.
What is the InChIKey of 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is XSKJOFPCLAPSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c14-5-10(6-17)8-22-12-2-1-11(7-18-12)23(20,21)19-4-3-13(15,16)9-19/h1-2,5,7H,3-4,6,8-9,17H2.
What are the key properties of 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine?
2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 351.35 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 175664799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).