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

C27H34F3N3 — CID 69035873

IUPAC(2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESCCCCC(C1CCC1)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1
InChIInChI=1S/C27H34F3N3/c1-2-3-12-26(19-8-7-9-19)33-27(16-22(29)18-31,20-10-5-4-6-11-20)17-25(32-33)23-15-21(28)13-14-24(23)30/h4-6,10-11,13-15,19,22,26H,2-3,7-9,12,16-18,31H2,1H3/t22-,26?,27-/m0/s1
InChIKeyDQJYFXMOAXNWQS-HWPKMWFRSA-N
MW457.58 g/mol
LogP6.32
Rot. Bonds10

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

(2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (PubChem CID 69035873) has the molecular formula C27H34F3N3 and a molecular weight of 457.58 g/mol. Its IUPAC name is (2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine.

Molecular Properties

Compound Name(2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
PubChem CID69035873
Molecular FormulaC27H34F3N3
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name(2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESCCCCC(C1CCC1)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1
InChIInChI=1S/C27H34F3N3/c1-2-3-12-26(19-8-7-9-19)33-27(16-22(29)18-31,20-10-5-4-6-11-20)17-25(32-33)23-15-21(28)13-14-24(23)30/h4-6,10-11,13-15,19,22,26H,2-3,7-9,12,16-18,31H2,1H3/t22-,26?,27-/m0/s1
InChIKeyDQJYFXMOAXNWQS-HWPKMWFRSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The IUPAC name of (2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (CID 69035873) is (2S)-3-[(3R)-2-(1-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-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The canonical SMILES for (2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is CCCCC(C1CCC1)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1.
What is the InChIKey of (2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The InChIKey is DQJYFXMOAXNWQS-HWPKMWFRSA-N. The full InChI is InChI=1S/C27H34F3N3/c1-2-3-12-26(19-8-7-9-19)33-27(16-22(29)18-31,20-10-5-4-6-11-20)17-25(32-33)23-15-21(28)13-14-24(23)30/h4-6,10-11,13-15,19,22,26H,2-3,7-9,12,16-18,31H2,1H3/t22-,26?,27-/m0/s1.
What are the key properties of (2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
(2S)-3-[(3R)-2-(1-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, 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-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is sourced from PubChem (CID 69035873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).