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

C19H20F3N5O3S — CID 134224922

IUPAC2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1)NCC(F)(F)F
InChIInChI=1S/C19H20F3N5O3S/c20-19(21,22)12-25-16(28)9-18(3-7-31(29,30)8-4-18)27-11-13(10-26-27)14-1-5-23-17-15(14)2-6-24-17/h1-2,5-6,10-11H,3-4,7-9,12H2,(H,23,24)(H,25,28)
InChIKeyZGYLCLXDXYOWQK-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.40
Rot. Bonds5

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

2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 134224922) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID134224922
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1)NCC(F)(F)F
InChIInChI=1S/C19H20F3N5O3S/c20-19(21,22)12-25-16(28)9-18(3-7-31(29,30)8-4-18)27-11-13(10-26-27)14-1-5-23-17-15(14)2-6-24-17/h1-2,5-6,10-11H,3-4,7-9,12H2,(H,23,24)(H,25,28)
InChIKeyZGYLCLXDXYOWQK-UHFFFAOYSA-N
XLogP2.40
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 134224922) is 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1)NCC(F)(F)F.
What is the InChIKey of 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZGYLCLXDXYOWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c20-19(21,22)12-25-16(28)9-18(3-7-31(29,30)8-4-18)27-11-13(10-26-27)14-1-5-23-17-15(14)2-6-24-17/h1-2,5-6,10-11H,3-4,7-9,12H2,(H,23,24)(H,25,28).
What are the key properties of 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 455.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 134224922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).