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

C27H34F3N3 — CID 69035878

IUPAC(2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESCCCCCC1C(c2cc(F)ccc2F)=NN(C2CCC2)[C@@]1(C[C@H](F)CN)c1ccccc1
InChIInChI=1S/C27H34F3N3/c1-2-3-5-13-24-26(23-16-20(28)14-15-25(23)30)32-33(22-11-8-12-22)27(24,17-21(29)18-31)19-9-6-4-7-10-19/h4,6-7,9-10,14-16,21-22,24H,2-3,5,8,11-13,17-18,31H2,1H3/t21-,24?,27-/m0/s1
InChIKeyYSTGIAXHJSWIQS-SXVPRHBSSA-N
MW457.58 g/mol
LogP6.32
Rot. Bonds10

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

(2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (PubChem CID 69035878) has the molecular formula C27H34F3N3 and a molecular weight of 457.58 g/mol. Its IUPAC name is (2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine.

Molecular Properties

Compound Name(2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
PubChem CID69035878
Molecular FormulaC27H34F3N3
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name(2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESCCCCCC1C(c2cc(F)ccc2F)=NN(C2CCC2)[C@@]1(C[C@H](F)CN)c1ccccc1
InChIInChI=1S/C27H34F3N3/c1-2-3-5-13-24-26(23-16-20(28)14-15-25(23)30)32-33(22-11-8-12-22)27(24,17-21(29)18-31)19-9-6-4-7-10-19/h4,6-7,9-10,14-16,21-22,24H,2-3,5,8,11-13,17-18,31H2,1H3/t21-,24?,27-/m0/s1
InChIKeyYSTGIAXHJSWIQS-SXVPRHBSSA-N
XLogP6.32
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The IUPAC name of (2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (CID 69035878) is (2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine.
What is the SMILES notation for (2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The canonical SMILES for (2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is CCCCCC1C(c2cc(F)ccc2F)=NN(C2CCC2)[C@@]1(C[C@H](F)CN)c1ccccc1.
What is the InChIKey of (2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The InChIKey is YSTGIAXHJSWIQS-SXVPRHBSSA-N. The full InChI is InChI=1S/C27H34F3N3/c1-2-3-5-13-24-26(23-16-20(28)14-15-25(23)30)32-33(22-11-8-12-22)27(24,17-21(29)18-31)19-9-6-4-7-10-19/h4,6-7,9-10,14-16,21-22,24H,2-3,5,8,11-13,17-18,31H2,1H3/t21-,24?,27-/m0/s1.
What are the key properties of (2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
(2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine has a molecular weight of 457.58 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is sourced from PubChem (CID 69035878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).