3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide

C13H16F3N5O2S — CID 122308350

IUPAC3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C13H16F3N5O2S/c14-13(15,16)3-8-24(22,23)20-5-4-17-11-9-12(19-10-18-11)21-6-1-2-7-21/h1-2,6-7,9-10,20H,3-5,8H2,(H,17,18,19)
InChIKeyCLJZXWDSLFVCAD-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.55
Rot. Bonds8

About 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide (PubChem CID 122308350) has the molecular formula C13H16F3N5O2S and a molecular weight of 363.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
PubChem CID122308350
Molecular FormulaC13H16F3N5O2S
Molecular Weight363.37 g/mol
Exact Mass363.10
IUPAC Name3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C13H16F3N5O2S/c14-13(15,16)3-8-24(22,23)20-5-4-17-11-9-12(19-10-18-11)21-6-1-2-7-21/h1-2,6-7,9-10,20H,3-5,8H2,(H,17,18,19)
InChIKeyCLJZXWDSLFVCAD-UHFFFAOYSA-N
XLogP1.55
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide (CID 122308350) is 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The InChIKey is CLJZXWDSLFVCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2S/c14-13(15,16)3-8-24(22,23)20-5-4-17-11-9-12(19-10-18-11)21-6-1-2-7-21/h1-2,6-7,9-10,20H,3-5,8H2,(H,17,18,19).
What are the key properties of 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide has a molecular weight of 363.37 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 122308350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).