[(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

C23H28FN7O2 — CID 169143604

About [(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169143604) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 169143604
• Molecular Formula: C23H28FN7O2
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.23
• IUPAC Name: [(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
• SMILES: CC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4nccn5nc(C6CCC6)cc45)n[nH]3)[C@H]2F)CC1
• InChI: InChI=1S/C23H28FN7O2/c1-23(7-8-23)27-22(32)33-18-6-5-14(20(18)24)16-12-19(29-28-16)26-21-17-11-15(13-3-2-4-13)30-31(17)10-9-25-21/h9-14,18,20H,2-8H2,1H3,(H,27,32)(H2,25,26,28,29)/t14-,18-,20+/m0/s1
• InChIKey: LYTQMCKMRPPJLY-ADLFWFRXSA-N
• XLogP: 4.33
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	4.33
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-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 169143604) is [(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

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

The canonical SMILES for [(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4nccn5nc(C6CCC6)cc45)n[nH]3)[C@H]2F)CC1.

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

The InChIKey is LYTQMCKMRPPJLY-ADLFWFRXSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-23(7-8-23)27-22(32)33-18-6-5-14(20(18)24)16-12-19(29-28-16)26-21-17-11-15(13-3-2-4-13)30-31(17)10-9-25-21/h9-14,18,20H,2-8H2,1H3,(H,27,32)(H2,25,26,28,29)/t14-,18-,20+/m0/s1.

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

[(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 453.52 g/mol, XLogP of 4.33, 6 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-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169143604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).