8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine

C27H36FN7O3S — CID 156549896

About 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine

8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 156549896) has the molecular formula C27H36FN7O3S and a molecular weight of 557.70 g/mol. Its IUPAC name is 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

• Compound Name: 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 156549896
• Molecular Formula: C27H36FN7O3S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.26
• IUPAC Name: 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine
• SMILES: CCS(=O)(=O)CC1CN(c2ccc(C(C)C)c3cc(Nc4cnnc(N5CC[C@H](OC)[C@H](F)C5)n4)ncc23)C1
• InChI: InChI=1S/C27H36FN7O3S/c1-5-39(36,37)16-18-13-35(14-18)23-7-6-19(17(2)3)20-10-25(29-11-21(20)23)31-26-12-30-33-27(32-26)34-9-8-24(38-4)22(28)15-34/h6-7,10-12,17-18,22,24H,5,8-9,13-16H2,1-4H3,(H,29,31,32,33)/t22-,24+/m1/s1
• InChIKey: BMSSLBQMLDIWNO-VWNXMTODSA-N
• XLogP: 3.72
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine?

The IUPAC name of 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine (CID 156549896) is 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine.

What is the SMILES notation for 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine?

The canonical SMILES for 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine is CCS(=O)(=O)CC1CN(c2ccc(C(C)C)c3cc(Nc4cnnc(N5CC[C@H](OC)[C@H](F)C5)n4)ncc23)C1.

What is the InChIKey of 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine?

The InChIKey is BMSSLBQMLDIWNO-VWNXMTODSA-N. The full InChI is InChI=1S/C27H36FN7O3S/c1-5-39(36,37)16-18-13-35(14-18)23-7-6-19(17(2)3)20-10-25(29-11-21(20)23)31-26-12-30-33-27(32-26)34-9-8-24(38-4)22(28)15-34/h6-7,10-12,17-18,22,24H,5,8-9,13-16H2,1-4H3,(H,29,31,32,33)/t22-,24+/m1/s1.

What are the key properties of 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine?

8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 557.70 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 156549896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).