[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine

C20H21F4N3 — CID 168956952

IUPAC[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CN)c2ccc(-c3ccc(F)cc3C(F)(F)F)nc21
InChIInChI=1S/C20H21F4N3/c1-19(2,3)11-27-10-12(9-25)14-6-7-17(26-18(14)27)15-5-4-13(21)8-16(15)20(22,23)24/h4-8,10H,9,11,25H2,1-3H3
InChIKeyPLWOIYMZHLLRBZ-UHFFFAOYSA-N
MW379.40 g/mol
LogP5.37
Rot. Bonds3

About [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine

[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine (PubChem CID 168956952) has the molecular formula C20H21F4N3 and a molecular weight of 379.40 g/mol. Its IUPAC name is [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
PubChem CID168956952
Molecular FormulaC20H21F4N3
Molecular Weight379.40 g/mol
Exact Mass379.17
IUPAC Name[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CN)c2ccc(-c3ccc(F)cc3C(F)(F)F)nc21
InChIInChI=1S/C20H21F4N3/c1-19(2,3)11-27-10-12(9-25)14-6-7-17(26-18(14)27)15-5-4-13(21)8-16(15)20(22,23)24/h4-8,10H,9,11,25H2,1-3H3
InChIKeyPLWOIYMZHLLRBZ-UHFFFAOYSA-N
XLogP5.37
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine?
The IUPAC name of [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine (CID 168956952) is [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine.
What is the SMILES notation for [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine?
The canonical SMILES for [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine is CC(C)(C)Cn1cc(CN)c2ccc(-c3ccc(F)cc3C(F)(F)F)nc21.
What is the InChIKey of [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine?
The InChIKey is PLWOIYMZHLLRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3/c1-19(2,3)11-27-10-12(9-25)14-6-7-17(26-18(14)27)15-5-4-13(21)8-16(15)20(22,23)24/h4-8,10H,9,11,25H2,1-3H3.
What are the key properties of [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine?
[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine has a molecular weight of 379.40 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine is sourced from PubChem (CID 168956952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).