[(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate

C21H20F4N8O4 — CID 169142753

About [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate

[(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169142753) has the molecular formula C21H20F4N8O4 and a molecular weight of 524.44 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 169142753
• Molecular Formula: C21H20F4N8O4
• Molecular Weight: 524.44 g/mol
• Exact Mass: 524.15
• IUPAC Name: [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
• SMILES: CC1(NC(=O)O[C@@H]2CO[C@H](c3cc(Nc4nc(C#N)cn5nc(COC(F)(F)F)cc45)n[nH]3)[C@@H]2F)CC1
• InChI: InChI=1S/C21H20F4N8O4/c1-20(2-3-20)29-19(34)37-14-9-35-17(16(14)22)12-5-15(31-30-12)28-18-13-4-10(8-36-21(23,24)25)32-33(13)7-11(6-26)27-18/h4-5,7,14,16-17H,2-3,8-9H2,1H3,(H,29,34)(H2,27,28,30,31)/t14-,16-,17-/m1/s1
• InChIKey: PSWAPVOSUGNLIJ-DJIMGWMZSA-N
• XLogP: 3.16
• TPSA: 151.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate (CID 169142753) is [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@@H]2CO[C@H](c3cc(Nc4nc(C#N)cn5nc(COC(F)(F)F)cc45)n[nH]3)[C@@H]2F)CC1.

What is the InChIKey of [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is PSWAPVOSUGNLIJ-DJIMGWMZSA-N. The full InChI is InChI=1S/C21H20F4N8O4/c1-20(2-3-20)29-19(34)37-14-9-35-17(16(14)22)12-5-15(31-30-12)28-18-13-4-10(8-36-21(23,24)25)32-33(13)7-11(6-26)27-18/h4-5,7,14,16-17H,2-3,8-9H2,1H3,(H,29,34)(H2,27,28,30,31)/t14-,16-,17-/m1/s1.

What are the key properties of [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate?

[(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 524.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169142753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).