[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C21H26FN3O3 — CID 8661352

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)C1(c2ccccc2F)CCCC1
InChIInChI=1S/C21H26FN3O3/c1-14(2)25-18(10-13-23-25)24-19(26)15(3)28-20(27)21(11-6-7-12-21)16-8-4-5-9-17(16)22/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyPAMYVRQYYJXJIH-HNNXBMFYSA-N
MW387.46 g/mol
LogP3.99
Rot. Bonds6

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 8661352) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID8661352
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)C1(c2ccccc2F)CCCC1
InChIInChI=1S/C21H26FN3O3/c1-14(2)25-18(10-13-23-25)24-19(26)15(3)28-20(27)21(11-6-7-12-21)16-8-4-5-9-17(16)22/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyPAMYVRQYYJXJIH-HNNXBMFYSA-N
XLogP3.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661524
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2369876
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661448
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661449
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612742
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881849
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837562
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507283
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507281

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 8661352) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)C1(c2ccccc2F)CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is PAMYVRQYYJXJIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-14(2)25-18(10-13-23-25)24-19(26)15(3)28-20(27)21(11-6-7-12-21)16-8-4-5-9-17(16)22/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3,(H,24,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 8661352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).