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

C26H32F3N3 — CID 69033123

IUPAC(2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESCCCCCC1C(c2cc(F)ccc2F)=NN(C2CC2)[C@@]1(C[C@H](F)CN)c1ccccc1
InChIInChI=1S/C26H32F3N3/c1-2-3-5-10-23-25(22-15-19(27)11-14-24(22)29)31-32(21-12-13-21)26(23,16-20(28)17-30)18-8-6-4-7-9-18/h4,6-9,11,14-15,20-21,23H,2-3,5,10,12-13,16-17,30H2,1H3/t20-,23?,26-/m0/s1
InChIKeyBMCZQVQIGHBVLH-RZFHSFIVSA-N
MW443.56 g/mol
LogP5.93
Rot. Bonds10

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

(2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (PubChem CID 69033123) has the molecular formula C26H32F3N3 and a molecular weight of 443.56 g/mol. Its IUPAC name is (2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine.

Molecular Properties

Compound Name(2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
PubChem CID69033123
Molecular FormulaC26H32F3N3
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Name(2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESCCCCCC1C(c2cc(F)ccc2F)=NN(C2CC2)[C@@]1(C[C@H](F)CN)c1ccccc1
InChIInChI=1S/C26H32F3N3/c1-2-3-5-10-23-25(22-15-19(27)11-14-24(22)29)31-32(21-12-13-21)26(23,16-20(28)17-30)18-8-6-4-7-9-18/h4,6-9,11,14-15,20-21,23H,2-3,5,10,12-13,16-17,30H2,1H3/t20-,23?,26-/m0/s1
InChIKeyBMCZQVQIGHBVLH-RZFHSFIVSA-N
XLogP5.93
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The IUPAC name of (2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (CID 69033123) is (2S)-3-[(3R)-2-cyclopropyl-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-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The canonical SMILES for (2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is CCCCCC1C(c2cc(F)ccc2F)=NN(C2CC2)[C@@]1(C[C@H](F)CN)c1ccccc1.
What is the InChIKey of (2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The InChIKey is BMCZQVQIGHBVLH-RZFHSFIVSA-N. The full InChI is InChI=1S/C26H32F3N3/c1-2-3-5-10-23-25(22-15-19(27)11-14-24(22)29)31-32(21-12-13-21)26(23,16-20(28)17-30)18-8-6-4-7-9-18/h4,6-9,11,14-15,20-21,23H,2-3,5,10,12-13,16-17,30H2,1H3/t20-,23?,26-/m0/s1.
What are the key properties of (2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
(2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine has a molecular weight of 443.56 g/mol, XLogP of 5.93, 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-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is sourced from PubChem (CID 69033123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).