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

C21H26F3N7O4S — CID 167293796

IUPAC[3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)NC(=O)OC1CCC(c2cc(Nc3nccn4nc(CS(C)(=O)=O)cc34)n[nH]2)C1
InChIInChI=1S/C21H26F3N7O4S/c1-12(10-21(22,23)24)26-20(32)35-15-4-3-13(7-15)16-9-18(29-28-16)27-19-17-8-14(11-36(2,33)34)30-31(17)6-5-25-19/h5-6,8-9,12-13,15H,3-4,7,10-11H2,1-2H3,(H,26,32)(H2,25,27,28,29)
InChIKeyAKMVMNPQIJKIBO-UHFFFAOYSA-N
MW529.55 g/mol
LogP3.44
Rot. Bonds8

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

[3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 167293796) has the molecular formula C21H26F3N7O4S and a molecular weight of 529.55 g/mol. Its IUPAC name is [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID167293796
Molecular FormulaC21H26F3N7O4S
Molecular Weight529.55 g/mol
Exact Mass529.17
IUPAC Name[3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)NC(=O)OC1CCC(c2cc(Nc3nccn4nc(CS(C)(=O)=O)cc34)n[nH]2)C1
InChIInChI=1S/C21H26F3N7O4S/c1-12(10-21(22,23)24)26-20(32)35-15-4-3-13(7-15)16-9-18(29-28-16)27-19-17-8-14(11-36(2,33)34)30-31(17)6-5-25-19/h5-6,8-9,12-13,15H,3-4,7,10-11H2,1-2H3,(H,26,32)(H2,25,27,28,29)
InChIKeyAKMVMNPQIJKIBO-UHFFFAOYSA-N
XLogP3.44
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 167293796) is [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is CC(CC(F)(F)F)NC(=O)OC1CCC(c2cc(Nc3nccn4nc(CS(C)(=O)=O)cc34)n[nH]2)C1.
What is the InChIKey of [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is AKMVMNPQIJKIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O4S/c1-12(10-21(22,23)24)26-20(32)35-15-4-3-13(7-15)16-9-18(29-28-16)27-19-17-8-14(11-36(2,33)34)30-31(17)6-5-25-19/h5-6,8-9,12-13,15H,3-4,7,10-11H2,1-2H3,(H,26,32)(H2,25,27,28,29).
What are the key properties of [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 529.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 167293796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).