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

C26H32F3N3 — CID 69033122

IUPAC(2S)-3-[(3R)-2-(5-cyclopropylpentyl)-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)=NN1CCCCCC1CC1
InChIInChI=1S/C26H32F3N3/c27-21-12-13-24(29)23(15-21)25-17-26(16-22(28)18-30,20-8-4-1-5-9-20)32(31-25)14-6-2-3-7-19-10-11-19/h1,4-5,8-9,12-13,15,19,22H,2-3,6-7,10-11,14,16-18,30H2/t22-,26-/m0/s1
InChIKeyPBUYSYPCCFKKSW-NVQXNPDNSA-N
MW443.56 g/mol
LogP5.93
Rot. Bonds11

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

(2S)-3-[(3R)-2-(5-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (PubChem CID 69033122) has the molecular formula C26H32F3N3 and a molecular weight of 443.56 g/mol. Its IUPAC name is (2S)-3-[(3R)-2-(5-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine.

Molecular Properties

Compound Name(2S)-3-[(3R)-2-(5-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
PubChem CID69033122
Molecular FormulaC26H32F3N3
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Name(2S)-3-[(3R)-2-(5-cyclopropylpentyl)-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)=NN1CCCCCC1CC1
InChIInChI=1S/C26H32F3N3/c27-21-12-13-24(29)23(15-21)25-17-26(16-22(28)18-30,20-8-4-1-5-9-20)32(31-25)14-6-2-3-7-19-10-11-19/h1,4-5,8-9,12-13,15,19,22H,2-3,6-7,10-11,14,16-18,30H2/t22-,26-/m0/s1
InChIKeyPBUYSYPCCFKKSW-NVQXNPDNSA-N
XLogP5.93
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.93
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-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The IUPAC name of (2S)-3-[(3R)-2-(5-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (CID 69033122) is (2S)-3-[(3R)-2-(5-cyclopropylpentyl)-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-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The canonical SMILES for (2S)-3-[(3R)-2-(5-cyclopropylpentyl)-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)=NN1CCCCCC1CC1.
What is the InChIKey of (2S)-3-[(3R)-2-(5-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The InChIKey is PBUYSYPCCFKKSW-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H32F3N3/c27-21-12-13-24(29)23(15-21)25-17-26(16-22(28)18-30,20-8-4-1-5-9-20)32(31-25)14-6-2-3-7-19-10-11-19/h1,4-5,8-9,12-13,15,19,22H,2-3,6-7,10-11,14,16-18,30H2/t22-,26-/m0/s1.
What are the key properties of (2S)-3-[(3R)-2-(5-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
(2S)-3-[(3R)-2-(5-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine has a molecular weight of 443.56 g/mol, XLogP of 5.93, 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-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is sourced from PubChem (CID 69033122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).