2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one

C27H25FN6OS — CID 121249716

About 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one

2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 121249716) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one
• PubChem CID: 121249716
• Molecular Formula: C27H25FN6OS
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one
• SMILES: Cn1cc(-c2nc3nccc(-c4ccc(CN5Cc6cc(C(C)(C)C)sc6C5=O)c(F)c4)c3[nH]2)cn1
• InChI: InChI=1S/C27H25FN6OS/c1-27(2,3)21-10-17-14-34(26(35)23(17)36-21)13-16-6-5-15(9-20(16)28)19-7-8-29-25-22(19)31-24(32-25)18-11-30-33(4)12-18/h5-12H,13-14H2,1-4H3,(H,29,31,32)
• InChIKey: ZYCQDVMMJMLMBT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one?

The IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 121249716) is 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one.

What is the SMILES notation for 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one?

The canonical SMILES for 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one is Cn1cc(-c2nc3nccc(-c4ccc(CN5Cc6cc(C(C)(C)C)sc6C5=O)c(F)c4)c3[nH]2)cn1.

What is the InChIKey of 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one?

The InChIKey is ZYCQDVMMJMLMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-27(2,3)21-10-17-14-34(26(35)23(17)36-21)13-16-6-5-15(9-20(16)28)19-7-8-29-25-22(19)31-24(32-25)18-11-30-33(4)12-18/h5-12H,13-14H2,1-4H3,(H,29,31,32).

What are the key properties of 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one?

2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 500.60 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 121249716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).