[[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate

C25H31FN4O4 — CID 170128010

IUPAC[[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate
SMILESCC(C)(C)n1nc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C25H31FN4O4/c1-24(2,3)30-21(29-34-22(31)16-7-5-4-6-8-16)11-19(28-30)17-9-18(26)20(10-17)33-23(32)27-25-12-15(13-25)14-25/h4-8,11,15,17-18,20,29H,9-10,12-14H2,1-3H3,(H,27,32)/t15?,17-,18-,20-,25?/m0/s1
InChIKeySAWRYDHKSJNASS-VQULCIJNSA-N
MW470.55 g/mol
LogP4.68
Rot. Bonds6

About [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate

[[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate (PubChem CID 170128010) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate.

Molecular Properties

Compound Name[[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate
PubChem CID170128010
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name[[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate
SMILESCC(C)(C)n1nc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C25H31FN4O4/c1-24(2,3)30-21(29-34-22(31)16-7-5-4-6-8-16)11-19(28-30)17-9-18(26)20(10-17)33-23(32)27-25-12-15(13-25)14-25/h4-8,11,15,17-18,20,29H,9-10,12-14H2,1-3H3,(H,27,32)/t15?,17-,18-,20-,25?/m0/s1
InChIKeySAWRYDHKSJNASS-VQULCIJNSA-N
XLogP4.68
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate?
The IUPAC name of [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate (CID 170128010) is [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate.
What is the SMILES notation for [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate?
The canonical SMILES for [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate is CC(C)(C)n1nc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)cc1NOC(=O)c1ccccc1.
What is the InChIKey of [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate?
The InChIKey is SAWRYDHKSJNASS-VQULCIJNSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-24(2,3)30-21(29-34-22(31)16-7-5-4-6-8-16)11-19(28-30)17-9-18(26)20(10-17)33-23(32)27-25-12-15(13-25)14-25/h4-8,11,15,17-18,20,29H,9-10,12-14H2,1-3H3,(H,27,32)/t15?,17-,18-,20-,25?/m0/s1.
What are the key properties of [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate?
[[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate has a molecular weight of 470.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(1R,3S,4S)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-1-tert-butylpyrazol-5-yl]amino] benzoate is sourced from PubChem (CID 170128010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).