2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline

C29H21F5N8 — CID 178041082

About 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline

2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline (PubChem CID 178041082) has the molecular formula C29H21F5N8 and a molecular weight of 576.53 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline
• PubChem CID: 178041082
• Molecular Formula: C29H21F5N8
• Molecular Weight: 576.53 g/mol
• Exact Mass: 576.18
• IUPAC Name: 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline
• SMILES: Cc1ncc(-c2ncc(-c3cc4c([C@@H](C)Nc5ccc(F)c(F)c5C(F)F)cc(F)cc4c4nncn34)cn2)c(C)n1
• InChI: InChI=1S/C29H21F5N8/c1-13(40-23-5-4-22(31)26(32)25(23)27(33)34)18-6-17(30)7-20-19(18)8-24(42-12-38-41-29(20)42)16-9-36-28(37-10-16)21-11-35-15(3)39-14(21)2/h4-13,27,40H,1-3H3/t13-/m1/s1
• InChIKey: DTVXZKLOPLCYPR-CYBMUJFWSA-N
• XLogP: 6.94
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline?

The IUPAC name of 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline (CID 178041082) is 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline.

What is the SMILES notation for 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline?

The canonical SMILES for 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline is Cc1ncc(-c2ncc(-c3cc4c([C@@H](C)Nc5ccc(F)c(F)c5C(F)F)cc(F)cc4c4nncn34)cn2)c(C)n1.

What is the InChIKey of 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline?

The InChIKey is DTVXZKLOPLCYPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C29H21F5N8/c1-13(40-23-5-4-22(31)26(32)25(23)27(33)34)18-6-17(30)7-20-19(18)8-24(42-12-38-41-29(20)42)16-9-36-28(37-10-16)21-11-35-15(3)39-14(21)2/h4-13,27,40H,1-3H3/t13-/m1/s1.

What are the key properties of 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline?

2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline has a molecular weight of 576.53 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-N-[(1R)-1-[5-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-9-fluoro-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]-3,4-difluoroaniline is sourced from PubChem (CID 178041082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).