[3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate

C22H28F3N7O4S — CID 167293681

About [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate

[3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate (PubChem CID 167293681) has the molecular formula C22H28F3N7O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate.

Molecular Properties

• Compound Name: [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate
• PubChem CID: 167293681
• Molecular Formula: C22H28F3N7O4S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.19
• IUPAC Name: [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate
• SMILES: CCC(NC(=O)OC1CCC(c2cc(Nc3nccn4nc(CS(=O)(=O)CC)cc34)n[nH]2)C1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N7O4S/c1-3-18(22(23,24)25)27-21(33)36-15-6-5-13(9-15)16-11-19(30-29-16)28-20-17-10-14(12-37(34,35)4-2)31-32(17)8-7-26-20/h7-8,10-11,13,15,18H,3-6,9,12H2,1-2H3,(H,27,33)(H2,26,28,29,30)
• InChIKey: BKXFYFDKJJEHNC-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?

The IUPAC name of [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate (CID 167293681) is [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate.

What is the SMILES notation for [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?

The canonical SMILES for [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate is CCC(NC(=O)OC1CCC(c2cc(Nc3nccn4nc(CS(=O)(=O)CC)cc34)n[nH]2)C1)C(F)(F)F.

What is the InChIKey of [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?

The InChIKey is BKXFYFDKJJEHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O4S/c1-3-18(22(23,24)25)27-21(33)36-15-6-5-13(9-15)16-11-19(30-29-16)28-20-17-10-14(12-37(34,35)4-2)31-32(17)8-7-26-20/h7-8,10-11,13,15,18H,3-6,9,12H2,1-2H3,(H,27,33)(H2,26,28,29,30).

What are the key properties of [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?

[3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate has a molecular weight of 543.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[2-(ethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 167293681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).