1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea

C31H30FN7O3 — CID 67252561

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea (PubChem CID 67252561) has the molecular formula C31H30FN7O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea
• PubChem CID: 67252561
• Molecular Formula: C31H30FN7O3
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.24
• IUPAC Name: 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea
• SMILES: CC(C)c1nc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3c(c2)CCNC3)o1
• InChI: InChI=1S/C31H30FN7O3/c1-18(2)30-37-29(28(42-30)20-4-5-21-15-33-10-8-19(21)12-20)38-31(40)36-26-7-6-23(13-25(26)32)41-24-9-11-34-27(14-24)22-16-35-39(3)17-22/h4-7,9,11-14,16-18,33H,8,10,15H2,1-3H3,(H2,36,38,40)
• InChIKey: AXGAYZSGTLRHIO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 119.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea?

The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea (CID 67252561) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea.

What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea?

The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea is CC(C)c1nc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3c(c2)CCNC3)o1.

What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea?

The InChIKey is AXGAYZSGTLRHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3/c1-18(2)30-37-29(28(42-30)20-4-5-21-15-33-10-8-19(21)12-20)38-31(40)36-26-7-6-23(13-25(26)32)41-24-9-11-34-27(14-24)22-16-35-39(3)17-22/h4-7,9,11-14,16-18,33H,8,10,15H2,1-3H3,(H2,36,38,40).

What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea?

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea has a molecular weight of 567.63 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea is sourced from PubChem (CID 67252561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).