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

C19H20ClF4N7O4 — CID 169141530

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

[(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 169141530) has the molecular formula C19H20ClF4N7O4 and a molecular weight of 521.86 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate
• PubChem CID: 169141530
• Molecular Formula: C19H20ClF4N7O4
• Molecular Weight: 521.86 g/mol
• Exact Mass: 521.12
• IUPAC Name: [(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)O[C@@H]1CO[C@H](c2cc(Nc3nc(Cl)cn4nc(COC(F)(F)F)cc34)n[nH]2)[C@@H]1F
• InChI: InChI=1S/C19H20ClF4N7O4/c1-8(2)25-18(32)35-12-7-33-16(15(12)21)10-4-14(29-28-10)27-17-11-3-9(6-34-19(22,23)24)30-31(11)5-13(20)26-17/h3-5,8,12,15-16H,6-7H2,1-2H3,(H,25,32)(H2,26,27,28,29)/t12-,15-,16-/m1/s1
• InChIKey: GRVAKRMJBYZGCZ-DAXOMENPSA-N
• XLogP: 3.80
• TPSA: 127.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.86
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate (CID 169141530) is [(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate.

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

The canonical SMILES for [(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CO[C@H](c2cc(Nc3nc(Cl)cn4nc(COC(F)(F)F)cc34)n[nH]2)[C@@H]1F.

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

The InChIKey is GRVAKRMJBYZGCZ-DAXOMENPSA-N. The full InChI is InChI=1S/C19H20ClF4N7O4/c1-8(2)25-18(32)35-12-7-33-16(15(12)21)10-4-14(29-28-10)27-17-11-3-9(6-34-19(22,23)24)30-31(11)5-13(20)26-17/h3-5,8,12,15-16H,6-7H2,1-2H3,(H,25,32)(H2,26,27,28,29)/t12-,15-,16-/m1/s1.

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

[(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 521.86 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 169141530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).