1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea

C31H36FN7O2 — CID 69295320

About 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea

1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea (PubChem CID 69295320) has the molecular formula C31H36FN7O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea
• PubChem CID: 69295320
• Molecular Formula: C31H36FN7O2
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.29
• IUPAC Name: 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea
• SMILES: CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4c(c3)CCN(C)C4)c(F)c2)ccn1
• InChI: InChI=1S/C31H36FN7O2/c1-19(2)34-29-16-25(10-12-33-29)41-24-8-9-27(26(32)15-24)35-31(40)36-28-18-39(20(3)4)37-30(28)22-6-7-23-17-38(5)13-11-21(23)14-22/h6-10,12,14-16,18-20H,11,13,17H2,1-5H3,(H,33,34)(H2,35,36,40)
• InChIKey: OGYABEJNSSLAEY-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea?

The IUPAC name of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea (CID 69295320) is 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea.

What is the SMILES notation for 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea?

The canonical SMILES for 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea is CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4c(c3)CCN(C)C4)c(F)c2)ccn1.

What is the InChIKey of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea?

The InChIKey is OGYABEJNSSLAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O2/c1-19(2)34-29-16-25(10-12-33-29)41-24-8-9-27(26(32)15-24)35-31(40)36-28-18-39(20(3)4)37-30(28)22-6-7-23-17-38(5)13-11-21(23)14-22/h6-10,12,14-16,18-20H,11,13,17H2,1-5H3,(H,33,34)(H2,35,36,40).

What are the key properties of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea?

1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea has a molecular weight of 557.67 g/mol, XLogP of 6.91, 8 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-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-propan-2-ylpyrazol-4-yl]urea is sourced from PubChem (CID 69295320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).