2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide

C46H33Cl2N11O2 — CID 162051583

About 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide

2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 162051583) has the molecular formula C46H33Cl2N11O2 and a molecular weight of 842.75 g/mol. Its IUPAC name is 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
• PubChem CID: 162051583
• Molecular Formula: C46H33Cl2N11O2
• Molecular Weight: 842.75 g/mol
• Exact Mass: 841.22
• IUPAC Name: 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
• SMILES: CC(c1ccc2ncccc2c1)n1nnc2ccc(-c3ccc(C(N)=O)c(Cl)c3)nc21.NC(=O)c1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
• InChI: InChI=1S/C23H17ClN6O.C23H16ClN5O/c1-13(14-5-7-19-15(11-14)3-2-10-26-19)30-23-21(28-29-30)9-8-20(27-23)16-4-6-17(22(25)31)18(24)12-16;24-18-11-16(4-5-17(18)22(25)30)20-7-8-21-23(28-20)29(13-27-21)12-14-3-6-19-15(10-14)2-1-9-26-19/h2-13H,1H3,(H2,25,31);1-11,13H,12H2,(H2,25,30)
• InChIKey: YYPRDKJFGURKRX-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 186.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.75
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide?

The IUPAC name of 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide (CID 162051583) is 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide.

What is the SMILES notation for 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide?

The canonical SMILES for 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide is CC(c1ccc2ncccc2c1)n1nnc2ccc(-c3ccc(C(N)=O)c(Cl)c3)nc21.NC(=O)c1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1Cl.

What is the InChIKey of 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide?

The InChIKey is YYPRDKJFGURKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O.C23H16ClN5O/c1-13(14-5-7-19-15(11-14)3-2-10-26-19)30-23-21(28-29-30)9-8-20(27-23)16-4-6-17(22(25)31)18(24)12-16;24-18-11-16(4-5-17(18)22(25)30)20-7-8-21-23(28-20)29(13-27-21)12-14-3-6-19-15(10-14)2-1-9-26-19/h2-13H,1H3,(H2,25,31);1-11,13H,12H2,(H2,25,30).

What are the key properties of 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide?

2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 842.75 g/mol, XLogP of 8.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 162051583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).