(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

C30H35FN6O3S — CID 11519856

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2Cc2cn([C@@H]3CCCc4cc(CN5CCC(F)CC5)ccc43)nn2)cc1
InChIInChI=1S/C30H35FN6O3S/c1-21-5-8-26(9-6-21)41(39,40)37-16-13-32-30(38)29(37)18-25-20-36(34-33-25)28-4-2-3-23-17-22(7-10-27(23)28)19-35-14-11-24(31)12-15-35/h5-10,13,16-17,20,24,28-29H,2-4,11-12,14-15,18-19H2,1H3,(H,32,38)/t28-,29-/m1/s1
InChIKeyQYQOEIIASGGRPR-FQLXRVMXSA-N
MW578.71 g/mol
LogP3.65
Rot. Bonds7

About (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

(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 (PubChem CID 11519856) has the molecular formula C30H35FN6O3S and a molecular weight of 578.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11519856
Molecular FormulaC30H35FN6O3S
Molecular Weight578.71 g/mol
Exact Mass578.25
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2Cc2cn([C@@H]3CCCc4cc(CN5CCC(F)CC5)ccc43)nn2)cc1
InChIInChI=1S/C30H35FN6O3S/c1-21-5-8-26(9-6-21)41(39,40)37-16-13-32-30(38)29(37)18-25-20-36(34-33-25)28-4-2-3-23-17-22(7-10-27(23)28)19-35-14-11-24(31)12-15-35/h5-10,13,16-17,20,24,28-29H,2-4,11-12,14-15,18-19H2,1H3,(H,32,38)/t28-,29-/m1/s1
InChIKeyQYQOEIIASGGRPR-FQLXRVMXSA-N
XLogP3.65
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2Cc2cn([C@@H]3CCCc4cc(CN5CCC(F)CC5)ccc43)nn2)cc1.
What is the InChIKey of (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?
The InChIKey is QYQOEIIASGGRPR-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H35FN6O3S/c1-21-5-8-26(9-6-21)41(39,40)37-16-13-32-30(38)29(37)18-25-20-36(34-33-25)28-4-2-3-23-17-22(7-10-27(23)28)19-35-14-11-24(31)12-15-35/h5-10,13,16-17,20,24,28-29H,2-4,11-12,14-15,18-19H2,1H3,(H,32,38)/t28-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.71 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11519856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).