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

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Related Compounds

5-(3-methoxyphenyl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
CID 59327604
7-fluoro-3-[3-(2-fluoro-3-methoxyphenyl)phenyl]-3-pyridin-4-ylisoindol-1-amine
CID 46206293
[5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid
CID 174638069
5-chloro-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]-3H-isoindol-1-amine
CID 141269213
5-[3-(3-fluoropropoxy)phenyl]-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-7-amine
CID 46207385
3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine
CID 58579484
5-[3-(2-fluoro-3-methoxyphenyl)phenyl]-5-pyridin-4-ylpyrrolo[3,4-b]pyridin-7-amine
CID 25119895
2-amino-5-[2-fluoro-5-(1,3-oxazol-5-yl)phenyl]-3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]imidazol-4-one
CID 147941444
3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine
CID 58579518
2-amino-5-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]imidazol-4-one
CID 146624658
3-[3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylisoindol-1-amine
CID 143599384
3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine
CID 59596272

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).