2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

C18H19F3N6O3S — CID 134224816

IUPAC2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-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(-c3ccnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H19F3N6O3S/c1-31(29,30)26-10-17(11-26,6-15(28)24-9-18(19,20)21)27-8-12(7-25-27)13-2-4-22-16-14(13)3-5-23-16/h2-5,7-8H,6,9-11H2,1H3,(H,22,23)(H,24,28)
InChIKeyKGOCILBRAFMYJO-UHFFFAOYSA-N
MW456.45 g/mol
LogP1.47
Rot. Bonds6

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

2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 134224816) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID134224816
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-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(-c3ccnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H19F3N6O3S/c1-31(29,30)26-10-17(11-26,6-15(28)24-9-18(19,20)21)27-8-12(7-25-27)13-2-4-22-16-14(13)3-5-23-16/h2-5,7-8H,6,9-11H2,1H3,(H,22,23)(H,24,28)
InChIKeyKGOCILBRAFMYJO-UHFFFAOYSA-N
XLogP1.47
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 134224816) is 2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-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(-c3ccnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KGOCILBRAFMYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3S/c1-31(29,30)26-10-17(11-26,6-15(28)24-9-18(19,20)21)27-8-12(7-25-27)13-2-4-22-16-14(13)3-5-23-16/h2-5,7-8H,6,9-11H2,1H3,(H,22,23)(H,24,28).
What are the key properties of 2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 456.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 134224816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).