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

C26H32F3N3 — CID 69033121

IUPAC(2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESCCCCC(C1CC1)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1
InChIInChI=1S/C26H32F3N3/c1-2-3-9-25(18-10-11-18)32-26(15-21(28)17-30,19-7-5-4-6-8-19)16-24(31-32)22-14-20(27)12-13-23(22)29/h4-8,12-14,18,21,25H,2-3,9-11,15-17,30H2,1H3/t21-,25?,26-/m0/s1
InChIKeyUVICIMSNCUAVQY-BYGDIKGKSA-N
MW443.56 g/mol
LogP5.93
Rot. Bonds10

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

(2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (PubChem CID 69033121) has the molecular formula C26H32F3N3 and a molecular weight of 443.56 g/mol. Its IUPAC name is (2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine.

Molecular Properties

Compound Name(2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
PubChem CID69033121
Molecular FormulaC26H32F3N3
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Name(2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
SMILESCCCCC(C1CC1)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1
InChIInChI=1S/C26H32F3N3/c1-2-3-9-25(18-10-11-18)32-26(15-21(28)17-30,19-7-5-4-6-8-19)16-24(31-32)22-14-20(27)12-13-23(22)29/h4-8,12-14,18,21,25H,2-3,9-11,15-17,30H2,1H3/t21-,25?,26-/m0/s1
InChIKeyUVICIMSNCUAVQY-BYGDIKGKSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The IUPAC name of (2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine (CID 69033121) is (2S)-3-[(3R)-2-(1-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-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The canonical SMILES for (2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is CCCCC(C1CC1)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1.
What is the InChIKey of (2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
The InChIKey is UVICIMSNCUAVQY-BYGDIKGKSA-N. The full InChI is InChI=1S/C26H32F3N3/c1-2-3-9-25(18-10-11-18)32-26(15-21(28)17-30,19-7-5-4-6-8-19)16-24(31-32)22-14-20(27)12-13-23(22)29/h4-8,12-14,18,21,25H,2-3,9-11,15-17,30H2,1H3/t21-,25?,26-/m0/s1.
What are the key properties of (2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine?
(2S)-3-[(3R)-2-(1-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, 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-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine is sourced from PubChem (CID 69033121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).