2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide

C13H16F3N5O2S — CID 78323836

IUPAC2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H16F3N5O2S/c1-21(12-10-2-3-17-11(10)18-7-19-12)9-4-8(5-9)20-24(22,23)6-13(14,15)16/h2-3,7-9,20H,4-6H2,1H3,(H,17,18,19)
InChIKeyYECMYYLLQNTPNI-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.41
Rot. Bonds5

About 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide

2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide (PubChem CID 78323836) has the molecular formula C13H16F3N5O2S and a molecular weight of 363.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide
PubChem CID78323836
Molecular FormulaC13H16F3N5O2S
Molecular Weight363.37 g/mol
Exact Mass363.10
IUPAC Name2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H16F3N5O2S/c1-21(12-10-2-3-17-11(10)18-7-19-12)9-4-8(5-9)20-24(22,23)6-13(14,15)16/h2-3,7-9,20H,4-6H2,1H3,(H,17,18,19)
InChIKeyYECMYYLLQNTPNI-UHFFFAOYSA-N
XLogP1.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide (CID 78323836) is 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide?
The InChIKey is YECMYYLLQNTPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2S/c1-21(12-10-2-3-17-11(10)18-7-19-12)9-4-8(5-9)20-24(22,23)6-13(14,15)16/h2-3,7-9,20H,4-6H2,1H3,(H,17,18,19).
What are the key properties of 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide?
2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide has a molecular weight of 363.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]ethanesulfonamide is sourced from PubChem (CID 78323836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).