[3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C20H24F3N7O4S — CID 167293803

IUPAC[3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CCC(c2cc(Nc3nccn4nc(CS(=O)(=O)C(F)(F)F)cc34)n[nH]2)C1
InChIInChI=1S/C20H24F3N7O4S/c1-11(2)25-19(31)34-14-4-3-12(7-14)15-9-17(28-27-15)26-18-16-8-13(29-30(16)6-5-24-18)10-35(32,33)20(21,22)23/h5-6,8-9,11-12,14H,3-4,7,10H2,1-2H3,(H,25,31)(H2,24,26,27,28)
InChIKeyLQCMNYUUXKRVPN-UHFFFAOYSA-N
MW515.52 g/mol
LogP3.40
Rot. Bonds7

About [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 167293803) has the molecular formula C20H24F3N7O4S and a molecular weight of 515.52 g/mol. Its IUPAC name is [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID167293803
Molecular FormulaC20H24F3N7O4S
Molecular Weight515.52 g/mol
Exact Mass515.16
IUPAC Name[3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CCC(c2cc(Nc3nccn4nc(CS(=O)(=O)C(F)(F)F)cc34)n[nH]2)C1
InChIInChI=1S/C20H24F3N7O4S/c1-11(2)25-19(31)34-14-4-3-12(7-14)15-9-17(28-27-15)26-18-16-8-13(29-30(16)6-5-24-18)10-35(32,33)20(21,22)23/h5-6,8-9,11-12,14H,3-4,7,10H2,1-2H3,(H,25,31)(H2,24,26,27,28)
InChIKeyLQCMNYUUXKRVPN-UHFFFAOYSA-N
XLogP3.40
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 167293803) is [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CCC(c2cc(Nc3nccn4nc(CS(=O)(=O)C(F)(F)F)cc34)n[nH]2)C1.
What is the InChIKey of [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is LQCMNYUUXKRVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O4S/c1-11(2)25-19(31)34-14-4-3-12(7-14)15-9-17(28-27-15)26-18-16-8-13(29-30(16)6-5-24-18)10-35(32,33)20(21,22)23/h5-6,8-9,11-12,14H,3-4,7,10H2,1-2H3,(H,25,31)(H2,24,26,27,28).
What are the key properties of [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 515.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-(trifluoromethylsulfonylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 167293803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).