2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

C18H20F3N7O3S — CID 134224924

IUPAC2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H20F3N7O3S/c1-2-32(30,31)27-9-17(10-27,5-14(29)23-8-18(19,20)21)28-7-12(6-26-28)15-13-3-4-22-16(13)25-11-24-15/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,23,29)(H,22,24,25)
InChIKeyAMVDUHKMYDTWFM-UHFFFAOYSA-N
MW471.47 g/mol
LogP1.25
Rot. Bonds7

About 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 134224924) has the molecular formula C18H20F3N7O3S and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID134224924
Molecular FormulaC18H20F3N7O3S
Molecular Weight471.47 g/mol
Exact Mass471.13
IUPAC Name2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H20F3N7O3S/c1-2-32(30,31)27-9-17(10-27,5-14(29)23-8-18(19,20)21)28-7-12(6-26-28)15-13-3-4-22-16(13)25-11-24-15/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,23,29)(H,22,24,25)
InChIKeyAMVDUHKMYDTWFM-UHFFFAOYSA-N
XLogP1.25
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 134224924) is 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is CCS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AMVDUHKMYDTWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O3S/c1-2-32(30,31)27-9-17(10-27,5-14(29)23-8-18(19,20)21)28-7-12(6-26-28)15-13-3-4-22-16(13)25-11-24-15/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,23,29)(H,22,24,25).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 471.47 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 134224924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).