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

C20H18BrClN4 — CID 71096033

IUPAC5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine
SMILESClC1=CCC(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)C=C1
InChIInChI=1S/C20H18BrClN4/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/h1,3-6,8,10-13H,2,7,9H2,(H,23,24)(H,25,26)
InChIKeyAQXDARJKPSYKSR-UHFFFAOYSA-N
MW429.75 g/mol
LogP5.42
Rot. Bonds5

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

5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine (PubChem CID 71096033) has the molecular formula C20H18BrClN4 and a molecular weight of 429.75 g/mol. Its IUPAC name is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine
PubChem CID71096033
Molecular FormulaC20H18BrClN4
Molecular Weight429.75 g/mol
Exact Mass428.04
IUPAC Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine
SMILESClC1=CCC(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)C=C1
InChIInChI=1S/C20H18BrClN4/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/h1,3-6,8,10-13H,2,7,9H2,(H,23,24)(H,25,26)
InChIKeyAQXDARJKPSYKSR-UHFFFAOYSA-N
XLogP5.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.75
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine with MolForge

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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-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine?
The IUPAC name of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine (CID 71096033) is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine is ClC1=CCC(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)C=C1.
What is the InChIKey of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine?
The InChIKey is AQXDARJKPSYKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4/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/h1,3-6,8,10-13H,2,7,9H2,(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-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine?
5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine has a molecular weight of 429.75 g/mol, XLogP of 5.42, 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-chlorocyclohexa-2,4-dien-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 71096033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).