[[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate

C25H38FN3O3Si — CID 174102514

IUPAC[[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate
SMILESCC(C)(C)n1nc([C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](F)C2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C25H38FN3O3Si/c1-24(2,3)29-22(28-31-23(30)17-12-10-9-11-13-17)16-20(27-29)18-14-19(26)21(15-18)32-33(7,8)25(4,5)6/h9-13,16,18-19,21,28H,14-15H2,1-8H3/t18-,19+,21?/m1/s1
InChIKeySNMAKDKBJWXPNH-QSJYAPKHSA-N
MW475.68 g/mol
LogP6.43
Rot. Bonds6

About [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate

[[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate (PubChem CID 174102514) has the molecular formula C25H38FN3O3Si and a molecular weight of 475.68 g/mol. Its IUPAC name is [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate.

Molecular Properties

Compound Name[[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate
PubChem CID174102514
Molecular FormulaC25H38FN3O3Si
Molecular Weight475.68 g/mol
Exact Mass475.27
IUPAC Name[[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate
SMILESCC(C)(C)n1nc([C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](F)C2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C25H38FN3O3Si/c1-24(2,3)29-22(28-31-23(30)17-12-10-9-11-13-17)16-20(27-29)18-14-19(26)21(15-18)32-33(7,8)25(4,5)6/h9-13,16,18-19,21,28H,14-15H2,1-8H3/t18-,19+,21?/m1/s1
InChIKeySNMAKDKBJWXPNH-QSJYAPKHSA-N
XLogP6.43
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate?
The IUPAC name of [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate (CID 174102514) is [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate.
What is the SMILES notation for [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate?
The canonical SMILES for [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate is CC(C)(C)n1nc([C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](F)C2)cc1NOC(=O)c1ccccc1.
What is the InChIKey of [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate?
The InChIKey is SNMAKDKBJWXPNH-QSJYAPKHSA-N. The full InChI is InChI=1S/C25H38FN3O3Si/c1-24(2,3)29-22(28-31-23(30)17-12-10-9-11-13-17)16-20(27-29)18-14-19(26)21(15-18)32-33(7,8)25(4,5)6/h9-13,16,18-19,21,28H,14-15H2,1-8H3/t18-,19+,21?/m1/s1.
What are the key properties of [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate?
[[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate has a molecular weight of 475.68 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-tert-butyl-3-[(1S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]amino] benzoate is sourced from PubChem (CID 174102514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).