7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one

C29H25F3N6O — CID 176707923

About 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one

7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one (PubChem CID 176707923) has the molecular formula C29H25F3N6O and a molecular weight of 530.55 g/mol. Its IUPAC name is 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one
• PubChem CID: 176707923
• Molecular Formula: C29H25F3N6O
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.20
• IUPAC Name: 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one
• SMILES: Cc1ncc(-c2ncc(-c3cc4c([C@@H](C)Nc5ccc(F)cc5[C@H](C)F)cc(F)cc4c(=O)n3C)cn2)cn1
• InChI: InChI=1S/C29H25F3N6O/c1-15(30)22-7-20(31)5-6-26(22)37-16(2)23-8-21(32)9-25-24(23)10-27(38(4)29(25)39)18-11-35-28(36-12-18)19-13-33-17(3)34-14-19/h5-16,37H,1-4H3/t15-,16+/m0/s1
• InChIKey: MHGBVERZZWQNDY-JKSUJKDBSA-N
• XLogP: 6.24
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one?

The IUPAC name of 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one (CID 176707923) is 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one.

What is the SMILES notation for 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one?

The canonical SMILES for 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one is Cc1ncc(-c2ncc(-c3cc4c([C@@H](C)Nc5ccc(F)cc5[C@H](C)F)cc(F)cc4c(=O)n3C)cn2)cn1.

What is the InChIKey of 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one?

The InChIKey is MHGBVERZZWQNDY-JKSUJKDBSA-N. The full InChI is InChI=1S/C29H25F3N6O/c1-15(30)22-7-20(31)5-6-26(22)37-16(2)23-8-21(32)9-25-24(23)10-27(38(4)29(25)39)18-11-35-28(36-12-18)19-13-33-17(3)34-14-19/h5-16,37H,1-4H3/t15-,16+/m0/s1.

What are the key properties of 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one?

7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one has a molecular weight of 530.55 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one is sourced from PubChem (CID 176707923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).