3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine

C20H16F4N6 — CID 175569382

IUPAC3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCn1cc(-c2nc(-c3c(N)ccc(N)c3N)ncc2C(F)(F)F)c2cccc(F)c21
InChIInChI=1S/C20H16F4N6/c1-30-8-10(9-3-2-4-12(21)18(9)30)17-11(20(22,23)24)7-28-19(29-17)15-13(25)5-6-14(26)16(15)27/h2-8H,25-27H2,1H3
InChIKeyUWSFYONYVCDYIY-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.21
Rot. Bonds2

About 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine

3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 175569382) has the molecular formula C20H16F4N6 and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID175569382
Molecular FormulaC20H16F4N6
Molecular Weight416.38 g/mol
Exact Mass416.14
IUPAC Name3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCn1cc(-c2nc(-c3c(N)ccc(N)c3N)ncc2C(F)(F)F)c2cccc(F)c21
InChIInChI=1S/C20H16F4N6/c1-30-8-10(9-3-2-4-12(21)18(9)30)17-11(20(22,23)24)7-28-19(29-17)15-13(25)5-6-14(26)16(15)27/h2-8H,25-27H2,1H3
InChIKeyUWSFYONYVCDYIY-UHFFFAOYSA-N
XLogP4.21
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 166477458
2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 175569427
2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 175569372
1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine
CID 166477442
N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 166478055
3-(7-fluoro-1-methylindol-3-yl)-1-methylpyrazol-5-amine
CID 84741562
1-methyl-3-[1-methyl-7-(trifluoromethyl)indol-3-yl]pyrazol-5-amine
CID 115108352
8-fluoro-4-(trifluoromethyl)isoquinolin-1-amine
CID 115063127
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]-1,2-oxazol-5-amine
CID 115108348
3-[5-methoxy-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 175569424
3-bromo-7-fluoro-1-methylindole
CID 154562151
1-N-[2-(dimethylamino)ethyl]-1-N-ethyl-4-N-[4-(1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 166477521

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 175569382) is 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine is Cn1cc(-c2nc(-c3c(N)ccc(N)c3N)ncc2C(F)(F)F)c2cccc(F)c21.
What is the InChIKey of 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is UWSFYONYVCDYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6/c1-30-8-10(9-3-2-4-12(21)18(9)30)17-11(20(22,23)24)7-28-19(29-17)15-13(25)5-6-14(26)16(15)27/h2-8H,25-27H2,1H3.
What are the key properties of 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine?
3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 416.38 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 175569382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).