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

C24H22ClFN8O3 — CID 169142422

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

[(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 169142422) has the molecular formula C24H22ClFN8O3 and a molecular weight of 524.94 g/mol. Its IUPAC name is [(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate
• PubChem CID: 169142422
• Molecular Formula: C24H22ClFN8O3
• Molecular Weight: 524.94 g/mol
• Exact Mass: 524.15
• IUPAC Name: [(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)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(-c4cccc(C#N)c4)cn4nc(Cl)cc34)n[nH]2)[C@H]1F
• InChI: InChI=1S/C24H22ClFN8O3/c1-12(2)28-24(35)37-18-11-36-22(21(18)26)15-7-20(32-31-15)30-23-17-8-19(25)33-34(17)10-16(29-23)14-5-3-4-13(6-14)9-27/h3-8,10,12,18,21-22H,11H2,1-2H3,(H,28,35)(H2,29,30,31,32)/t18-,21-,22-/m0/s1
• InChIKey: QOHAVPITBFPYDV-NYVOZVTQSA-N
• XLogP: 4.30
• TPSA: 142.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.94
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate (CID 169142422) is [(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)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 [(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate?

The canonical SMILES for [(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)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(-c4cccc(C#N)c4)cn4nc(Cl)cc34)n[nH]2)[C@H]1F.

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

The InChIKey is QOHAVPITBFPYDV-NYVOZVTQSA-N. The full InChI is InChI=1S/C24H22ClFN8O3/c1-12(2)28-24(35)37-18-11-36-22(21(18)26)15-7-20(32-31-15)30-23-17-8-19(25)33-34(17)10-16(29-23)14-5-3-4-13(6-14)9-27/h3-8,10,12,18,21-22H,11H2,1-2H3,(H,28,35)(H2,29,30,31,32)/t18-,21-,22-/m0/s1.

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

[(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)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 524.94 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)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 169142422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).