(2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine

C27H34F3N3 — CID 69035876

IUPAC(2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESNC[C@@H](F)C[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1CCCCCC1CCC1
InChIInChI=1S/C27H34F3N3/c28-22-13-14-25(30)24(16-22)26-18-27(17-23(29)19-31,21-11-4-1-5-12-21)33(32-26)15-6-2-3-8-20-9-7-10-20/h1,4-5,11-14,16,20,23H,2-3,6-10,15,17-19,31H2/t23-,27-/m0/s1
InChIKeyARPNMGXXUAVZLQ-HOFKKMOUSA-N
MW457.58 g/mol
LogP6.32
Rot. Bonds11

About (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine

(2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (PubChem CID 69035876) has the molecular formula C27H34F3N3 and a molecular weight of 457.58 g/mol. Its IUPAC name is (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine.

Molecular Properties

Compound Name(2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
PubChem CID69035876
Molecular FormulaC27H34F3N3
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name(2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESNC[C@@H](F)C[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1CCCCCC1CCC1
InChIInChI=1S/C27H34F3N3/c28-22-13-14-25(30)24(16-22)26-18-27(17-23(29)19-31,21-11-4-1-5-12-21)33(32-26)15-6-2-3-8-20-9-7-10-20/h1,4-5,11-14,16,20,23H,2-3,6-10,15,17-19,31H2/t23-,27-/m0/s1
InChIKeyARPNMGXXUAVZLQ-HOFKKMOUSA-N
XLogP6.32
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The IUPAC name of (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (CID 69035876) is (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine.
What is the SMILES notation for (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The canonical SMILES for (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is NC[C@@H](F)C[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1CCCCCC1CCC1.
What is the InChIKey of (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The InChIKey is ARPNMGXXUAVZLQ-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H34F3N3/c28-22-13-14-25(30)24(16-22)26-18-27(17-23(29)19-31,21-11-4-1-5-12-21)33(32-26)15-6-2-3-8-20-9-7-10-20/h1,4-5,11-14,16,20,23H,2-3,6-10,15,17-19,31H2/t23-,27-/m0/s1.
What are the key properties of (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
(2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine has a molecular weight of 457.58 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is sourced from PubChem (CID 69035876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).