4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide

C30H20Cl2N6O — CID 155394986

About 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide

4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide (PubChem CID 155394986) has the molecular formula C30H20Cl2N6O and a molecular weight of 551.44 g/mol. Its IUPAC name is 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide.

Molecular Properties

• Compound Name: 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide
• PubChem CID: 155394986
• Molecular Formula: C30H20Cl2N6O
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.11
• IUPAC Name: 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide
• SMILES: Nc1cccc(-c2cnc3[nH]c(CC#CC(=O)Nc4cccc(-c5cnc6[nH]cc(Cl)c6c5)c4)c(Cl)c3c2)c1
• InChI: InChI=1S/C30H20Cl2N6O/c31-25-16-36-29-23(25)12-19(14-34-29)18-5-2-7-22(11-18)37-27(39)9-3-8-26-28(32)24-13-20(15-35-30(24)38-26)17-4-1-6-21(33)10-17/h1-2,4-7,10-16H,8,33H2,(H,34,36)(H,35,38)(H,37,39)
• InChIKey: SBTNSXNNHMQOLA-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 112.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide?

The IUPAC name of 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide (CID 155394986) is 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide.

What is the SMILES notation for 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide?

The canonical SMILES for 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide is Nc1cccc(-c2cnc3[nH]c(CC#CC(=O)Nc4cccc(-c5cnc6[nH]cc(Cl)c6c5)c4)c(Cl)c3c2)c1.

What is the InChIKey of 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide?

The InChIKey is SBTNSXNNHMQOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N6O/c31-25-16-36-29-23(25)12-19(14-34-29)18-5-2-7-22(11-18)37-27(39)9-3-8-26-28(32)24-13-20(15-35-30(24)38-26)17-4-1-6-21(33)10-17/h1-2,4-7,10-16H,8,33H2,(H,34,36)(H,35,38)(H,37,39).

What are the key properties of 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide?

4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide has a molecular weight of 551.44 g/mol, XLogP of 6.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-aminophenyl)-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide is sourced from PubChem (CID 155394986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).