5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

C21H17F3N4 — CID 24955367

IUPAC5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1ccccc1CNc1ccc(Cc2c[nH]c3ncccc23)cn1
InChIInChI=1S/C21H17F3N4/c22-21(23,24)18-6-2-1-4-15(18)12-27-19-8-7-14(11-26-19)10-16-13-28-20-17(16)5-3-9-25-20/h1-9,11,13H,10,12H2,(H,25,28)(H,26,27)
InChIKeyWHRRBPDFBJQGNI-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.18
Rot. Bonds5

About 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 24955367) has the molecular formula C21H17F3N4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID24955367
Molecular FormulaC21H17F3N4
Molecular Weight382.39 g/mol
Exact Mass382.14
IUPAC Name5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1ccccc1CNc1ccc(Cc2c[nH]c3ncccc23)cn1
InChIInChI=1S/C21H17F3N4/c22-21(23,24)18-6-2-1-4-15(18)12-27-19-8-7-14(11-26-19)10-16-13-28-20-17(16)5-3-9-25-20/h1-9,11,13H,10,12H2,(H,25,28)(H,26,27)
InChIKeyWHRRBPDFBJQGNI-UHFFFAOYSA-N
XLogP5.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 24955367) is 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is FC(F)(F)c1ccccc1CNc1ccc(Cc2c[nH]c3ncccc23)cn1.
What is the InChIKey of 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is WHRRBPDFBJQGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4/c22-21(23,24)18-6-2-1-4-15(18)12-27-19-8-7-14(11-26-19)10-16-13-28-20-17(16)5-3-9-25-20/h1-9,11,13H,10,12H2,(H,25,28)(H,26,27).
What are the key properties of 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 382.39 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 24955367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).