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

C30H34F3N7O3S — CID 11563575

IUPAC(3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESCN1CCN(Cc2ccc3c(c2)CCC[C@H]3n2cc(C[C@@H]3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C30H34F3N7O3S/c1-37-12-14-38(15-13-37)19-21-8-9-26-22(16-21)4-2-7-27(26)39-20-24(35-36-39)18-28-29(41)34-10-11-40(28)44(42,43)25-6-3-5-23(17-25)30(31,32)33/h3,5-6,8-11,16-17,20,27-28H,2,4,7,12-15,18-19H2,1H3,(H,34,41)/t27-,28-/m1/s1
InChIKeyOZOLDDCDLZRRCF-VSGBNLITSA-N
MW629.71 g/mol
LogP3.17
Rot. Bonds7

About (3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 11563575) has the molecular formula C30H34F3N7O3S and a molecular weight of 629.71 g/mol. Its IUPAC name is (3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID11563575
Molecular FormulaC30H34F3N7O3S
Molecular Weight629.71 g/mol
Exact Mass629.24
IUPAC Name(3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESCN1CCN(Cc2ccc3c(c2)CCC[C@H]3n2cc(C[C@@H]3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C30H34F3N7O3S/c1-37-12-14-38(15-13-37)19-21-8-9-26-22(16-21)4-2-7-27(26)39-20-24(35-36-39)18-28-29(41)34-10-11-40(28)44(42,43)25-6-3-5-23(17-25)30(31,32)33/h3,5-6,8-11,16-17,20,27-28H,2,4,7,12-15,18-19H2,1H3,(H,34,41)/t27-,28-/m1/s1
InChIKeyOZOLDDCDLZRRCF-VSGBNLITSA-N
XLogP3.17
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11505037
(3R)-4-(4-chlorophenyl)sulfonyl-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one
CID 11505315
(3R)-3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11512825
(3R)-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 11519856
(3R)-4-(4-chlorophenyl)sulfonyl-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]piperazin-2-one
CID 11534503
N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11548600
(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
N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11570561
(3R)-3-[[1-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11570831
(3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11577999
(3R)-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11671804
(3R)-4-(benzenesulfonyl)-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one
CID 11678550

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (CID 11563575) is (3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is CN1CCN(Cc2ccc3c(c2)CCC[C@H]3n2cc(C[C@@H]3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of (3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)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 OZOLDDCDLZRRCF-VSGBNLITSA-N. The full InChI is InChI=1S/C30H34F3N7O3S/c1-37-12-14-38(15-13-37)19-21-8-9-26-22(16-21)4-2-7-27(26)39-20-24(35-36-39)18-28-29(41)34-10-11-40(28)44(42,43)25-6-3-5-23(17-25)30(31,32)33/h3,5-6,8-11,16-17,20,27-28H,2,4,7,12-15,18-19H2,1H3,(H,34,41)/t27-,28-/m1/s1.
What are the key properties of (3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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 629.71 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)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 11563575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).