3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile

C21H20F4N4 — CID 169304469

IUPAC3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
SMILESCC(C)(C)Cn1cc(C(N)C(F)(F)F)c2cc(F)c(-c3cnccc3C#N)cc21
InChIInChI=1S/C21H20F4N4/c1-20(2,3)11-29-10-16(19(27)21(23,24)25)14-6-17(22)13(7-18(14)29)15-9-28-5-4-12(15)8-26/h4-7,9-10,19H,11,27H2,1-3H3
InChIKeyOLQFUBMMPZJCNY-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.32
Rot. Bonds3

About 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile

3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile (PubChem CID 169304469) has the molecular formula C21H20F4N4 and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
PubChem CID169304469
Molecular FormulaC21H20F4N4
Molecular Weight404.41 g/mol
Exact Mass404.16
IUPAC Name3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
SMILESCC(C)(C)Cn1cc(C(N)C(F)(F)F)c2cc(F)c(-c3cnccc3C#N)cc21
InChIInChI=1S/C21H20F4N4/c1-20(2,3)11-29-10-16(19(27)21(23,24)25)14-6-17(22)13(7-18(14)29)15-9-28-5-4-12(15)8-26/h4-7,9-10,19H,11,27H2,1-3H3
InChIKeyOLQFUBMMPZJCNY-UHFFFAOYSA-N
XLogP5.32
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile (CID 169304469) is 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile is CC(C)(C)Cn1cc(C(N)C(F)(F)F)c2cc(F)c(-c3cnccc3C#N)cc21.
What is the InChIKey of 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile?
The InChIKey is OLQFUBMMPZJCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4/c1-20(2,3)11-29-10-16(19(27)21(23,24)25)14-6-17(22)13(7-18(14)29)15-9-28-5-4-12(15)8-26/h4-7,9-10,19H,11,27H2,1-3H3.
What are the key properties of 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile?
3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile has a molecular weight of 404.41 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 169304469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).