6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

C28H26F4N6O2 — CID 170051075

About 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (PubChem CID 170051075) has the molecular formula C28H26F4N6O2 and a molecular weight of 554.55 g/mol. Its IUPAC name is 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
• PubChem CID: 170051075
• Molecular Formula: C28H26F4N6O2
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.21
• IUPAC Name: 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
• SMILES: O=c1[nH]ncc(N[C@H]2CCC[C@@H](Cn3ccc4cc(-c5ncc(C6CC6)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F
• InChI: InChI=1S/C28H26F4N6O2/c29-22-10-20-17(9-21(22)25-33-11-18(12-34-25)16-4-5-16)6-7-38(27(20)40)14-15-2-1-3-19(8-15)36-23-13-35-37-26(39)24(23)28(30,31)32/h6-7,9-13,15-16,19H,1-5,8,14H2,(H2,36,37,39)/t15-,19+/m1/s1
• InChIKey: UHYBCDHPEXHFTN-BEFAXECRSA-N
• XLogP: 5.25
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The IUPAC name of 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (CID 170051075) is 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

What is the SMILES notation for 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The canonical SMILES for 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is O=c1[nH]ncc(N[C@H]2CCC[C@@H](Cn3ccc4cc(-c5ncc(C6CC6)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F.

What is the InChIKey of 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The InChIKey is UHYBCDHPEXHFTN-BEFAXECRSA-N. The full InChI is InChI=1S/C28H26F4N6O2/c29-22-10-20-17(9-21(22)25-33-11-18(12-34-25)16-4-5-16)6-7-38(27(20)40)14-15-2-1-3-19(8-15)36-23-13-35-37-26(39)24(23)28(30,31)32/h6-7,9-13,15-16,19H,1-5,8,14H2,(H2,36,37,39)/t15-,19+/m1/s1.

What are the key properties of 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one has a molecular weight of 554.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is sourced from PubChem (CID 170051075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).