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

C30H29FN6O — CID 121250032

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

6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 121250032) has the molecular formula C30H29FN6O and a molecular weight of 508.60 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 121250032
• Molecular Formula: C30H29FN6O
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.24
• IUPAC Name: 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2nc3nccc(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)c3[nH]2)cn1
• InChI: InChI=1S/C30H29FN6O/c1-30(2,3)22-7-8-24-19(13-22)10-12-37(29(24)38)17-20-6-5-18(14-25(20)31)23-9-11-32-28-26(23)34-27(35-28)21-15-33-36(4)16-21/h5-9,11,13-16H,10,12,17H2,1-4H3,(H,32,34,35)
• InChIKey: BWKFJQXCFVEGAL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one (CID 121250032) is 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2nc3nccc(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)c3[nH]2)cn1.

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

The InChIKey is BWKFJQXCFVEGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O/c1-30(2,3)22-7-8-24-19(13-22)10-12-37(29(24)38)17-20-6-5-18(14-25(20)31)23-9-11-32-28-26(23)34-27(35-28)21-15-33-36(4)16-21/h5-9,11,13-16H,10,12,17H2,1-4H3,(H,32,34,35).

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

6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 508.60 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 121250032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).