[(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C18H27FN4O2 — CID 169140996

IUPAC[(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCC(C)(C)n1nc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)cc1N
InChIInChI=1S/C18H27FN4O2/c1-17(2,3)23-15(20)6-13(22-23)11-4-12(19)14(5-11)25-16(24)21-18-7-10(8-18)9-18/h6,10-12,14H,4-5,7-9,20H2,1-3H3,(H,21,24)/t10?,11-,12-,14-,18?/m0/s1
InChIKeyDZPZSOXHKUNSFX-RYWIIIIMSA-N
MW350.44 g/mol
LogP3.08
Rot. Bonds3

About [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169140996) has the molecular formula C18H27FN4O2 and a molecular weight of 350.44 g/mol. Its IUPAC name is [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169140996
Molecular FormulaC18H27FN4O2
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Name[(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCC(C)(C)n1nc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)cc1N
InChIInChI=1S/C18H27FN4O2/c1-17(2,3)23-15(20)6-13(22-23)11-4-12(19)14(5-11)25-16(24)21-18-7-10(8-18)9-18/h6,10-12,14H,4-5,7-9,20H2,1-3H3,(H,21,24)/t10?,11-,12-,14-,18?/m0/s1
InChIKeyDZPZSOXHKUNSFX-RYWIIIIMSA-N
XLogP3.08
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169140996) is [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is CC(C)(C)n1nc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)cc1N.
What is the InChIKey of [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is DZPZSOXHKUNSFX-RYWIIIIMSA-N. The full InChI is InChI=1S/C18H27FN4O2/c1-17(2,3)23-15(20)6-13(22-23)11-4-12(19)14(5-11)25-16(24)21-18-7-10(8-18)9-18/h6,10-12,14H,4-5,7-9,20H2,1-3H3,(H,21,24)/t10?,11-,12-,14-,18?/m0/s1.
What are the key properties of [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 350.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-(5-amino-1-tert-butylpyrazol-3-yl)-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169140996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).