5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine

C23H17FN6S — CID 145036168

About 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine

5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine (PubChem CID 145036168) has the molecular formula C23H17FN6S and a molecular weight of 428.50 g/mol. Its IUPAC name is 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine
• PubChem CID: 145036168
• Molecular Formula: C23H17FN6S
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.12
• IUPAC Name: 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine
• SMILES: CC1(c2nc3nccc(-c4ccsc4)c3[nH]2)Nc2ccc(-c3cncc(N)c3)c(F)c21
• InChI: InChI=1S/C23H17FN6S/c1-23(22-28-20-16(12-5-7-31-11-12)4-6-27-21(20)29-22)18-17(30-23)3-2-15(19(18)24)13-8-14(25)10-26-9-13/h2-11,30H,25H2,1H3,(H,27,28,29)
• InChIKey: FIPIMJVMBKHDOR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine?

The IUPAC name of 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine (CID 145036168) is 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine.

What is the SMILES notation for 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine?

The canonical SMILES for 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine is CC1(c2nc3nccc(-c4ccsc4)c3[nH]2)Nc2ccc(-c3cncc(N)c3)c(F)c21.

What is the InChIKey of 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine?

The InChIKey is FIPIMJVMBKHDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6S/c1-23(22-28-20-16(12-5-7-31-11-12)4-6-27-21(20)29-22)18-17(30-23)3-2-15(19(18)24)13-8-14(25)10-26-9-13/h2-11,30H,25H2,1H3,(H,27,28,29).

What are the key properties of 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine?

5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine has a molecular weight of 428.50 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-8-methyl-8-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyridin-3-amine is sourced from PubChem (CID 145036168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).