[(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C20H21BrFN7O2 — CID 169142601

IUPAC[(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESO=C(NC12CC(C1)C2)O[C@H]1C[C@@H](c2cc(Nc3nccn4ncc(Br)c34)n[nH]2)C[C@H]1F
InChIInChI=1S/C20H21BrFN7O2/c21-12-9-24-29-2-1-23-18(17(12)29)25-16-5-14(27-28-16)11-3-13(22)15(4-11)31-19(30)26-20-6-10(7-20)8-20/h1-2,5,9-11,13,15H,3-4,6-8H2,(H,26,30)(H2,23,25,27,28)/t10?,11-,13+,15-,20?/m0/s1
InChIKeyBJAOREHCWAVKNV-UXUBNPJCSA-N
MW490.34 g/mol
LogP3.82
Rot. Bonds5

About [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169142601) has the molecular formula C20H21BrFN7O2 and a molecular weight of 490.34 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169142601
Molecular FormulaC20H21BrFN7O2
Molecular Weight490.34 g/mol
Exact Mass489.09
IUPAC Name[(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESO=C(NC12CC(C1)C2)O[C@H]1C[C@@H](c2cc(Nc3nccn4ncc(Br)c34)n[nH]2)C[C@H]1F
InChIInChI=1S/C20H21BrFN7O2/c21-12-9-24-29-2-1-23-18(17(12)29)25-16-5-14(27-28-16)11-3-13(22)15(4-11)31-19(30)26-20-6-10(7-20)8-20/h1-2,5,9-11,13,15H,3-4,6-8H2,(H,26,30)(H2,23,25,27,28)/t10?,11-,13+,15-,20?/m0/s1
InChIKeyBJAOREHCWAVKNV-UXUBNPJCSA-N
XLogP3.82
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169142601) is [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is O=C(NC12CC(C1)C2)O[C@H]1C[C@@H](c2cc(Nc3nccn4ncc(Br)c34)n[nH]2)C[C@H]1F.
What is the InChIKey of [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is BJAOREHCWAVKNV-UXUBNPJCSA-N. The full InChI is InChI=1S/C20H21BrFN7O2/c21-12-9-24-29-2-1-23-18(17(12)29)25-16-5-14(27-28-16)11-3-13(22)15(4-11)31-19(30)26-20-6-10(7-20)8-20/h1-2,5,9-11,13,15H,3-4,6-8H2,(H,26,30)(H2,23,25,27,28)/t10?,11-,13+,15-,20?/m0/s1.
What are the key properties of [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 490.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-4-[3-[(3-bromopyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169142601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).