1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C32H33FN6O2 — CID 69294495

About 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 69294495) has the molecular formula C32H33FN6O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
• PubChem CID: 69294495
• Molecular Formula: C32H33FN6O2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
• SMILES: CN1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(-c4cccc5c4CNC5=O)cc3F)ccc2C1
• InChI: InChI=1S/C32H33FN6O2/c1-32(2,3)28-16-29(39(37-28)22-10-8-21-18-38(4)13-12-19(21)14-22)36-31(41)35-27-11-9-20(15-26(27)33)23-6-5-7-24-25(23)17-34-30(24)40/h5-11,14-16H,12-13,17-18H2,1-4H3,(H,34,40)(H2,35,36,41)
• InChIKey: QXGAQEZIPSJCAG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 69294495) is 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is CN1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(-c4cccc5c4CNC5=O)cc3F)ccc2C1.

What is the InChIKey of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The InChIKey is QXGAQEZIPSJCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-32(2,3)28-16-29(39(37-28)22-10-8-21-18-38(4)13-12-19(21)14-22)36-31(41)35-27-11-9-20(15-26(27)33)23-6-5-7-24-25(23)17-34-30(24)40/h5-11,14-16H,12-13,17-18H2,1-4H3,(H,34,40)(H2,35,36,41).

What are the key properties of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 552.65 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 69294495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).