5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine

C20H16BrClN4 — CID 59593278

IUPAC5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine
SMILESClc1ccc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cc1
InChIInChI=1S/C20H16BrClN4/c21-16-8-18-15(11-25-20(18)26-12-16)7-14-3-6-19(24-10-14)23-9-13-1-4-17(22)5-2-13/h1-6,8,10-12H,7,9H2,(H,23,24)(H,25,26)
InChIKeyYFVTZCWZAKUQTL-UHFFFAOYSA-N
MW427.73 g/mol
LogP5.58
Rot. Bonds5

About 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine

5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine (PubChem CID 59593278) has the molecular formula C20H16BrClN4 and a molecular weight of 427.73 g/mol. Its IUPAC name is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine
PubChem CID59593278
Molecular FormulaC20H16BrClN4
Molecular Weight427.73 g/mol
Exact Mass426.02
IUPAC Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine
SMILESClc1ccc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cc1
InChIInChI=1S/C20H16BrClN4/c21-16-8-18-15(11-25-20(18)26-12-16)7-14-3-6-19(24-10-14)23-9-13-1-4-17(22)5-2-13/h1-6,8,10-12H,7,9H2,(H,23,24)(H,25,26)
InChIKeyYFVTZCWZAKUQTL-UHFFFAOYSA-N
XLogP5.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.73
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine (CID 59593278) is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine is Clc1ccc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cc1.
What is the InChIKey of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine?
The InChIKey is YFVTZCWZAKUQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4/c21-16-8-18-15(11-25-20(18)26-12-16)7-14-3-6-19(24-10-14)23-9-13-1-4-17(22)5-2-13/h1-6,8,10-12H,7,9H2,(H,23,24)(H,25,26).
What are the key properties of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine?
5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine has a molecular weight of 427.73 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 59593278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).