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

C27H23F6N5O2 — CID 169118923

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

6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one (PubChem CID 169118923) has the molecular formula C27H23F6N5O2 and a molecular weight of 563.50 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one
• PubChem CID: 169118923
• Molecular Formula: C27H23F6N5O2
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.18
• IUPAC Name: 6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one
• SMILES: O=c1[nH]ncc(C[C@H]2CCC[C@@H](Cn3ccc4cc(-c5ncc(C(F)F)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F
• InChI: InChI=1S/C27H23F6N5O2/c28-21-9-19-16(8-20(21)24-34-10-18(11-35-24)23(29)30)4-5-38(26(19)40)13-15-3-1-2-14(6-15)7-17-12-36-37-25(39)22(17)27(31,32)33/h4-5,8-12,14-15,23H,1-3,6-7,13H2,(H,37,39)/t14-,15+/m0/s1
• InChIKey: JTUHJSZOOQHGNR-LSDHHAIUSA-N
• XLogP: 5.69
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one (CID 169118923) is 6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one.

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

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

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

The InChIKey is JTUHJSZOOQHGNR-LSDHHAIUSA-N. The full InChI is InChI=1S/C27H23F6N5O2/c28-21-9-19-16(8-20(21)24-34-10-18(11-35-24)23(29)30)4-5-38(26(19)40)13-15-3-1-2-14(6-15)7-17-12-36-37-25(39)22(17)27(31,32)33/h4-5,8-12,14-15,23H,1-3,6-7,13H2,(H,37,39)/t14-,15+/m0/s1.

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

6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one has a molecular weight of 563.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one is sourced from PubChem (CID 169118923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).