(3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one

C29H33F3N6O3S — CID 11556216

About (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one

(3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 11556216) has the molecular formula C29H33F3N6O3S and a molecular weight of 602.68 g/mol. Its IUPAC name is (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
• PubChem CID: 11556216
• Molecular Formula: C29H33F3N6O3S
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.23
• IUPAC Name: (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
• SMILES: CC(C)CNCc1ccc2c(c1)CCC[C@H]2n1cc(C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(C(F)(F)F)c2)nn1
• InChI: InChI=1S/C29H33F3N6O3S/c1-19(2)16-33-17-20-9-10-25-21(13-20)5-3-8-26(25)37-18-23(35-36-37)15-27-28(39)34-11-12-38(27)42(40,41)24-7-4-6-22(14-24)29(30,31)32/h4,6-7,9-14,18-19,26-27,33H,3,5,8,15-17H2,1-2H3,(H,34,39)/t26-,27-/m1/s1
• InChIKey: SPGFTUKLHNKSBQ-KAYWLYCHSA-N
• XLogP: 4.17
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?

The IUPAC name of (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (CID 11556216) is (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.

What is the SMILES notation for (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?

The canonical SMILES for (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is CC(C)CNCc1ccc2c(c1)CCC[C@H]2n1cc(C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(C(F)(F)F)c2)nn1.

What is the InChIKey of (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?

The InChIKey is SPGFTUKLHNKSBQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H33F3N6O3S/c1-19(2)16-33-17-20-9-10-25-21(13-20)5-3-8-26(25)37-18-23(35-36-37)15-27-28(39)34-11-12-38(27)42(40,41)24-7-4-6-22(14-24)29(30,31)32/h4,6-7,9-14,18-19,26-27,33H,3,5,8,15-17H2,1-2H3,(H,34,39)/t26-,27-/m1/s1.

What are the key properties of (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?

(3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 602.68 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11556216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).