[(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

C22H30FN7O2 — CID 169141394

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

[(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (PubChem CID 169141394) has the molecular formula C22H30FN7O2 and a molecular weight of 443.53 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[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-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 169141394
• Molecular Formula: C22H30FN7O2
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.24
• IUPAC Name: [(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[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(Nc3nccn4nc(C(C)(C)C)cc34)n[nH]2)[C@H]1F
• InChI: InChI=1S/C22H30FN7O2/c1-12(2)25-21(31)32-16-7-6-13(19(16)23)14-10-18(28-27-14)26-20-15-11-17(22(3,4)5)29-30(15)9-8-24-20/h8-13,16,19H,6-7H2,1-5H3,(H,25,31)(H2,24,26,27,28)/t13-,16-,19+/m0/s1
• InChIKey: PQNSTVBPURBGDM-IYJAJMOOSA-N
• XLogP: 4.21
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[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-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (CID 169141394) is [(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[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-[(2-tert-butylpyrazolo[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-[(2-tert-butylpyrazolo[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(Nc3nccn4nc(C(C)(C)C)cc34)n[nH]2)[C@H]1F.

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

The InChIKey is PQNSTVBPURBGDM-IYJAJMOOSA-N. The full InChI is InChI=1S/C22H30FN7O2/c1-12(2)25-21(31)32-16-7-6-13(19(16)23)14-10-18(28-27-14)26-20-15-11-17(22(3,4)5)29-30(15)9-8-24-20/h8-13,16,19H,6-7H2,1-5H3,(H,25,31)(H2,24,26,27,28)/t13-,16-,19+/m0/s1.

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

[(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 443.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 169141394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).