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

C32H32FN7O2 — CID 67252516

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

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea (PubChem CID 67252516) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea
• PubChem CID: 67252516
• Molecular Formula: C32H32FN7O2
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.26
• IUPAC Name: 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea
• SMILES: CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)n(-c2ccc3c(c2)CCNC3)c1
• InChI: InChI=1S/C32H32FN7O2/c1-20(2)23-13-31(40(19-23)25-5-4-22-16-34-10-8-21(22)12-25)38-32(41)37-29-7-6-26(14-28(29)33)42-27-9-11-35-30(15-27)24-17-36-39(3)18-24/h4-7,9,11-15,17-20,34H,8,10,16H2,1-3H3,(H2,37,38,41)
• InChIKey: MWKRTKMLKMQYKI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 98.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea (CID 67252516) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea is CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)n(-c2ccc3c(c2)CCNC3)c1.

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

The InChIKey is MWKRTKMLKMQYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-20(2)23-13-31(40(19-23)25-5-4-22-16-34-10-8-21(22)12-25)38-32(41)37-29-7-6-26(14-28(29)33)42-27-9-11-35-30(15-27)24-17-36-39(3)18-24/h4-7,9,11-15,17-20,34H,8,10,16H2,1-3H3,(H2,37,38,41).

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

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea has a molecular weight of 565.65 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[4-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrol-2-yl]urea is sourced from PubChem (CID 67252516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).