Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride

C₄₀H₃₁Cl₃F₆N₁₀ — CID 157066621

About Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride

Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride (PubChem CID 157066621) has the molecular formula C₄₀H₃₁Cl₃F₆N₁₀ and a molecular weight of 872.10 g/mol. Its IUPAC name is bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride.

Molecular Properties

• Compound Name: Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
• PubChem CID: 157066621
• Molecular Formula: C₄₀H₃₁Cl₃F₆N₁₀
• Molecular Weight: 872.10 g/mol
• Exact Mass: 870.17
• IUPAC Name: bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
• SMILES: Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
• InChI: InChI=1S/2C20H15ClF3N5.ClH/c2*21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h2*1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H
• InChIKey: AZRJJVWFLWSDGP-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 132.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.10
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?

The IUPAC name of Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride (CID 157066621) is bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride.

What is the SMILES notation for Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?

The canonical SMILES for Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride is Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.

What is the InChIKey of Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?

The InChIKey is AZRJJVWFLWSDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15ClF3N5.ClH/c2*21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h2*1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H.

What are the key properties of Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?

Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride has a molecular weight of 872.10 g/mol, XLogP of 10.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride is sourced from PubChem (CID 157066621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157066621 — identifiers, structure, computed properties (public domain)

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