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

C17H18F3N7O3S — CID 134225027

IUPAC2-[1-methylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C17H18F3N7O3S/c1-31(29,30)26-8-16(9-26,4-13(28)22-7-17(18,19)20)27-6-11(5-25-27)14-12-2-3-21-15(12)24-10-23-14/h2-3,5-6,10H,4,7-9H2,1H3,(H,22,28)(H,21,23,24)
InChIKeyCCSDQUHXEPFZAN-UHFFFAOYSA-N
MW457.44 g/mol
LogP0.86
Rot. Bonds6

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

2-[1-methylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 134225027) has the molecular formula C17H18F3N7O3S and a molecular weight of 457.44 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-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-methylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID134225027
Molecular FormulaC17H18F3N7O3S
Molecular Weight457.44 g/mol
Exact Mass457.11
IUPAC Name2-[1-methylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C17H18F3N7O3S/c1-31(29,30)26-8-16(9-26,4-13(28)22-7-17(18,19)20)27-6-11(5-25-27)14-12-2-3-21-15(12)24-10-23-14/h2-3,5-6,10H,4,7-9H2,1H3,(H,22,28)(H,21,23,24)
InChIKeyCCSDQUHXEPFZAN-UHFFFAOYSA-N
XLogP0.86
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-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-methylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 134225027) is 2-[1-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is CS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-methylsulfonyl-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 CCSDQUHXEPFZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O3S/c1-31(29,30)26-8-16(9-26,4-13(28)22-7-17(18,19)20)27-6-11(5-25-27)14-12-2-3-21-15(12)24-10-23-14/h2-3,5-6,10H,4,7-9H2,1H3,(H,22,28)(H,21,23,24).
What are the key properties of 2-[1-methylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-methylsulfonyl-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 457.44 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-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 134225027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).