1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C20H18F4N4 — CID 59888687

IUPAC1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESNC1CCN(c2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)C1
InChIInChI=1S/C20H18F4N4/c21-14-4-1-12(2-5-14)19-16(10-26-27-19)13-3-6-18(17(9-13)20(22,23)24)28-8-7-15(25)11-28/h1-6,9-10,15H,7-8,11,25H2,(H,26,27)
InChIKeyQQYCAPSXHJKWNJ-UHFFFAOYSA-N
MW390.38 g/mol
LogP4.44
Rot. Bonds3

About 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine

1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 59888687) has the molecular formula C20H18F4N4 and a molecular weight of 390.38 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID59888687
Molecular FormulaC20H18F4N4
Molecular Weight390.38 g/mol
Exact Mass390.15
IUPAC Name1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESNC1CCN(c2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)C1
InChIInChI=1S/C20H18F4N4/c21-14-4-1-12(2-5-14)19-16(10-26-27-19)13-3-6-18(17(9-13)20(22,23)24)28-8-7-15(25)11-28/h1-6,9-10,15H,7-8,11,25H2,(H,26,27)
InChIKeyQQYCAPSXHJKWNJ-UHFFFAOYSA-N
XLogP4.44
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 59888687) is 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine is NC1CCN(c2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is QQYCAPSXHJKWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4/c21-14-4-1-12(2-5-14)19-16(10-26-27-19)13-3-6-18(17(9-13)20(22,23)24)28-8-7-15(25)11-28/h1-6,9-10,15H,7-8,11,25H2,(H,26,27).
What are the key properties of 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 390.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 59888687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).