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

C20H22ClF4N7O3 — CID 170112471

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

[(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170112471) has the molecular formula C20H22ClF4N7O3 and a molecular weight of 519.89 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 170112471
• Molecular Formula: C20H22ClF4N7O3
• Molecular Weight: 519.89 g/mol
• Exact Mass: 519.14
• IUPAC Name: [(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3nc(Cl)cn4nc(COC(F)(F)F)cc34)n[nH]2)[C@H]1F
• InChI: InChI=1S/C20H22ClF4N7O3/c1-9(2)26-19(33)35-14-4-3-11(17(14)22)12-6-16(30-29-12)28-18-13-5-10(8-34-20(23,24)25)31-32(13)7-15(21)27-18/h5-7,9,11,14,17H,3-4,8H2,1-2H3,(H,26,33)(H2,27,28,29,30)/t11-,14-,17+/m0/s1
• InChIKey: TUHGLPMKPFVZQP-PZSREKOKSA-N
• XLogP: 4.60
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.89
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (CID 170112471) is [(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.

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

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

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

The InChIKey is TUHGLPMKPFVZQP-PZSREKOKSA-N. The full InChI is InChI=1S/C20H22ClF4N7O3/c1-9(2)26-19(33)35-14-4-3-11(17(14)22)12-6-16(30-29-12)28-18-13-5-10(8-34-20(23,24)25)31-32(13)7-15(21)27-18/h5-7,9,11,14,17H,3-4,8H2,1-2H3,(H,26,33)(H2,27,28,29,30)/t11-,14-,17+/m0/s1.

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

[(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 519.89 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170112471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).