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

C14H18F3N5O2S — CID 122308762

IUPAC3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2cccc2)n1
InChIInChI=1S/C14H18F3N5O2S/c1-11-20-12(10-13(21-11)22-7-2-3-8-22)18-5-6-19-25(23,24)9-4-14(15,16)17/h2-3,7-8,10,19H,4-6,9H2,1H3,(H,18,20,21)
InChIKeyQEKPVHXBOCPQLN-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.86
Rot. Bonds8

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

3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide (PubChem CID 122308762) has the molecular formula C14H18F3N5O2S and a molecular weight of 377.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
PubChem CID122308762
Molecular FormulaC14H18F3N5O2S
Molecular Weight377.39 g/mol
Exact Mass377.11
IUPAC Name3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2cccc2)n1
InChIInChI=1S/C14H18F3N5O2S/c1-11-20-12(10-13(21-11)22-7-2-3-8-22)18-5-6-19-25(23,24)9-4-14(15,16)17/h2-3,7-8,10,19H,4-6,9H2,1H3,(H,18,20,21)
InChIKeyQEKPVHXBOCPQLN-UHFFFAOYSA-N
XLogP1.86
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.86
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-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide (CID 122308762) is 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide is Cc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2cccc2)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The InChIKey is QEKPVHXBOCPQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2S/c1-11-20-12(10-13(21-11)22-7-2-3-8-22)18-5-6-19-25(23,24)9-4-14(15,16)17/h2-3,7-8,10,19H,4-6,9H2,1H3,(H,18,20,21).
What are the key properties of 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide has a molecular weight of 377.39 g/mol, XLogP of 1.86, 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-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 122308762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).