1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea

C28H27F3N6O2 — CID 90169271

About 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea

1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea (PubChem CID 90169271) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea
• PubChem CID: 90169271
• Molecular Formula: C28H27F3N6O2
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea
• SMILES: Cc1c(-c2ccc(=O)n(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(CC(F)(F)F)Cc2ccccc21
• InChI: InChI=1S/C28H27F3N6O2/c1-18-25(20-12-13-24(38)35(2)14-20)34-37(21-9-4-3-5-10-21)26(18)33-27(39)32-23-16-36(17-28(29,30)31)15-19-8-6-7-11-22(19)23/h3-14,23H,15-17H2,1-2H3,(H2,32,33,39)
• InChIKey: QFVKCJIMTPOLNG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 84.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea?

The IUPAC name of 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea (CID 90169271) is 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea.

What is the SMILES notation for 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea?

The canonical SMILES for 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea is Cc1c(-c2ccc(=O)n(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(CC(F)(F)F)Cc2ccccc21.

What is the InChIKey of 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea?

The InChIKey is QFVKCJIMTPOLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-18-25(20-12-13-24(38)35(2)14-20)34-37(21-9-4-3-5-10-21)26(18)33-27(39)32-23-16-36(17-28(29,30)31)15-19-8-6-7-11-22(19)23/h3-14,23H,15-17H2,1-2H3,(H2,32,33,39).

What are the key properties of 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea?

1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea has a molecular weight of 536.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea is sourced from PubChem (CID 90169271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).