2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H20F4N6O5S — CID 175123250

About 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 175123250) has the molecular formula C21H20F4N6O5S and a molecular weight of 544.49 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 175123250
• Molecular Formula: C21H20F4N6O5S
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.12
• IUPAC Name: 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: O=C(Cn1cc(C(=O)NCC(F)(F)F)c(=O)n2nc(C3CCS(=O)(=O)CC3)cc12)Nc1ccc(F)cn1
• InChI: InChI=1S/C21H20F4N6O5S/c22-13-1-2-16(26-8-13)28-17(32)10-30-9-14(19(33)27-11-21(23,24)25)20(34)31-18(30)7-15(29-31)12-3-5-37(35,36)6-4-12/h1-2,7-9,12H,3-6,10-11H2,(H,27,33)(H,26,28,32)
• InChIKey: STEURBMWPZTOEV-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 144.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 175123250) is 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is O=C(Cn1cc(C(=O)NCC(F)(F)F)c(=O)n2nc(C3CCS(=O)(=O)CC3)cc12)Nc1ccc(F)cn1.

What is the InChIKey of 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is STEURBMWPZTOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O5S/c22-13-1-2-16(26-8-13)28-17(32)10-30-9-14(19(33)27-11-21(23,24)25)20(34)31-18(30)7-15(29-31)12-3-5-37(35,36)6-4-12/h1-2,7-9,12H,3-6,10-11H2,(H,27,33)(H,26,28,32).

What are the key properties of 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?

2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 544.49 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxothian-4-yl)-4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 175123250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).