3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine

C16H15F3N4OS — CID 129131069

IUPAC3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine
SMILESCc1ccc(S(=O)n2ccc3nc(C(N)CC(F)(F)F)cnc32)cc1
InChIInChI=1S/C16H15F3N4OS/c1-10-2-4-11(5-3-10)25(24)23-7-6-13-15(23)21-9-14(22-13)12(20)8-16(17,18)19/h2-7,9,12H,8,20H2,1H3
InChIKeyUUOOYGWKTPWFPJ-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.26
Rot. Bonds4

About 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine

3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine (PubChem CID 129131069) has the molecular formula C16H15F3N4OS and a molecular weight of 368.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine
PubChem CID129131069
Molecular FormulaC16H15F3N4OS
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC Name3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine
SMILESCc1ccc(S(=O)n2ccc3nc(C(N)CC(F)(F)F)cnc32)cc1
InChIInChI=1S/C16H15F3N4OS/c1-10-2-4-11(5-3-10)25(24)23-7-6-13-15(23)21-9-14(22-13)12(20)8-16(17,18)19/h2-7,9,12H,8,20H2,1H3
InChIKeyUUOOYGWKTPWFPJ-UHFFFAOYSA-N
XLogP3.26
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine (CID 129131069) is 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine is Cc1ccc(S(=O)n2ccc3nc(C(N)CC(F)(F)F)cnc32)cc1.
What is the InChIKey of 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine?
The InChIKey is UUOOYGWKTPWFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS/c1-10-2-4-11(5-3-10)25(24)23-7-6-13-15(23)21-9-14(22-13)12(20)8-16(17,18)19/h2-7,9,12H,8,20H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine?
3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine has a molecular weight of 368.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine is sourced from PubChem (CID 129131069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).