7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine

C24H15F4N5 — CID 46206642

IUPAC7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21
InChIInChI=1S/C24H15F4N5/c25-19-6-2-5-18-21(19)22(29)33-23(18,17-7-8-32-20(10-17)24(26,27)28)16-4-1-3-14(9-16)15-11-30-13-31-12-15/h1-13H,(H2,29,33)
InChIKeyKJPBADHCKFUMIL-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.71
Rot. Bonds3

About 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine

7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (PubChem CID 46206642) has the molecular formula C24H15F4N5 and a molecular weight of 449.41 g/mol. Its IUPAC name is 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.

Molecular Properties

Compound Name7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
PubChem CID46206642
Molecular FormulaC24H15F4N5
Molecular Weight449.41 g/mol
Exact Mass449.13
IUPAC Name7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21
InChIInChI=1S/C24H15F4N5/c25-19-6-2-5-18-21(19)22(29)33-23(18,17-7-8-32-20(10-17)24(26,27)28)16-4-1-3-14(9-16)15-11-30-13-31-12-15/h1-13H,(H2,29,33)
InChIKeyKJPBADHCKFUMIL-UHFFFAOYSA-N
XLogP4.71
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The IUPAC name of 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (CID 46206642) is 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.
What is the SMILES notation for 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The canonical SMILES for 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21.
What is the InChIKey of 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The InChIKey is KJPBADHCKFUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N5/c25-19-6-2-5-18-21(19)22(29)33-23(18,17-7-8-32-20(10-17)24(26,27)28)16-4-1-3-14(9-16)15-11-30-13-31-12-15/h1-13H,(H2,29,33).
What are the key properties of 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine has a molecular weight of 449.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is sourced from PubChem (CID 46206642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).