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

C21H14ClF4N3O — CID 175273194

IUPAC5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESCOc1ccccc1C1(c2ccnc(C(F)(F)F)c2)N=C(N)c2c(F)cc(Cl)cc21
InChIInChI=1S/C21H14ClF4N3O/c1-30-16-5-3-2-4-13(16)20(11-6-7-28-17(8-11)21(24,25)26)14-9-12(22)10-15(23)18(14)19(27)29-20/h2-10H,1H3,(H2,27,29)
InChIKeyVCSKRFPOMAFYMG-UHFFFAOYSA-N
MW435.81 g/mol
LogP4.91
Rot. Bonds3

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

5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (PubChem CID 175273194) has the molecular formula C21H14ClF4N3O and a molecular weight of 435.81 g/mol. Its IUPAC name is 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.

Molecular Properties

Compound Name5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
PubChem CID175273194
Molecular FormulaC21H14ClF4N3O
Molecular Weight435.81 g/mol
Exact Mass435.08
IUPAC Name5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESCOc1ccccc1C1(c2ccnc(C(F)(F)F)c2)N=C(N)c2c(F)cc(Cl)cc21
InChIInChI=1S/C21H14ClF4N3O/c1-30-16-5-3-2-4-13(16)20(11-6-7-28-17(8-11)21(24,25)26)14-9-12(22)10-15(23)18(14)19(27)29-20/h2-10H,1H3,(H2,27,29)
InChIKeyVCSKRFPOMAFYMG-UHFFFAOYSA-N
XLogP4.91
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.81
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-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 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The IUPAC name of 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (CID 175273194) is 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.
What is the SMILES notation for 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The canonical SMILES for 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is COc1ccccc1C1(c2ccnc(C(F)(F)F)c2)N=C(N)c2c(F)cc(Cl)cc21.
What is the InChIKey of 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The InChIKey is VCSKRFPOMAFYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N3O/c1-30-16-5-3-2-4-13(16)20(11-6-7-28-17(8-11)21(24,25)26)14-9-12(22)10-15(23)18(14)19(27)29-20/h2-10H,1H3,(H2,27,29).
What are the key properties of 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine has a molecular weight of 435.81 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-3-(2-methoxyphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is sourced from PubChem (CID 175273194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).