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

C19H21F3N6O3S — CID 134224916

IUPAC2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3c[nH]c4ncccc34)cn2)C1
InChIInChI=1S/C19H21F3N6O3S/c1-2-32(30,31)27-11-18(12-27,6-16(29)25-10-19(20,21)22)28-9-13(7-26-28)15-8-24-17-14(15)4-3-5-23-17/h3-5,7-9H,2,6,10-12H2,1H3,(H,23,24)(H,25,29)
InChIKeyOWXXWKDCVXXZSO-UHFFFAOYSA-N
MW470.48 g/mol
LogP1.86
Rot. Bonds7

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

2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 134224916) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID134224916
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3c[nH]c4ncccc34)cn2)C1
InChIInChI=1S/C19H21F3N6O3S/c1-2-32(30,31)27-11-18(12-27,6-16(29)25-10-19(20,21)22)28-9-13(7-26-28)15-8-24-17-14(15)4-3-5-23-17/h3-5,7-9H,2,6,10-12H2,1H3,(H,23,24)(H,25,29)
InChIKeyOWXXWKDCVXXZSO-UHFFFAOYSA-N
XLogP1.86
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 134224916) is 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-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(-c3c[nH]c4ncccc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OWXXWKDCVXXZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3S/c1-2-32(30,31)27-11-18(12-27,6-16(29)25-10-19(20,21)22)28-9-13(7-26-28)15-8-24-17-14(15)4-3-5-23-17/h3-5,7-9H,2,6,10-12H2,1H3,(H,23,24)(H,25,29).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 470.48 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 134224916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).