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

C18H19F3N6O3S — CID 134224899

IUPAC2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1)NCC(F)(F)F
InChIInChI=1S/C18H19F3N6O3S/c19-18(20,21)10-23-14(28)7-17(2-5-31(29,30)6-3-17)27-9-12(8-26-27)15-13-1-4-22-16(13)25-11-24-15/h1,4,8-9,11H,2-3,5-7,10H2,(H,23,28)(H,22,24,25)
InChIKeyBLATXJRSDXTGDA-UHFFFAOYSA-N
MW456.45 g/mol
LogP1.79
Rot. Bonds5

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

2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 134224899) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID134224899
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1)NCC(F)(F)F
InChIInChI=1S/C18H19F3N6O3S/c19-18(20,21)10-23-14(28)7-17(2-5-31(29,30)6-3-17)27-9-12(8-26-27)15-13-1-4-22-16(13)25-11-24-15/h1,4,8-9,11H,2-3,5-7,10H2,(H,23,28)(H,22,24,25)
InChIKeyBLATXJRSDXTGDA-UHFFFAOYSA-N
XLogP1.79
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 134224899) is 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1)NCC(F)(F)F.
What is the InChIKey of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BLATXJRSDXTGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3S/c19-18(20,21)10-23-14(28)7-17(2-5-31(29,30)6-3-17)27-9-12(8-26-27)15-13-1-4-22-16(13)25-11-24-15/h1,4,8-9,11H,2-3,5-7,10H2,(H,23,28)(H,22,24,25).
What are the key properties of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 456.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 134224899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).