(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

C29H33FN6O3S — CID 11678550

IUPAC(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
SMILESO=C1NC=CN(S(=O)(=O)c2ccccc2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1
InChIInChI=1S/C29H33FN6O3S/c30-23-11-14-34(15-12-23)19-21-9-10-26-22(17-21)5-4-8-27(26)35-20-24(32-33-35)18-28-29(37)31-13-16-36(28)40(38,39)25-6-2-1-3-7-25/h1-3,6-7,9-10,13,16-17,20,23,27-28H,4-5,8,11-12,14-15,18-19H2,(H,31,37)/t27-,28-/m1/s1
InChIKeyCOYUVTZVHHWHAR-VSGBNLITSA-N
MW564.69 g/mol
LogP3.34
Rot. Bonds7

About (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

(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 (PubChem CID 11678550) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11678550
Molecular FormulaC29H33FN6O3S
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name(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
SMILESO=C1NC=CN(S(=O)(=O)c2ccccc2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1
InChIInChI=1S/C29H33FN6O3S/c30-23-11-14-34(15-12-23)19-21-9-10-26-22(17-21)5-4-8-27(26)35-20-24(32-33-35)18-28-29(37)31-13-16-36(28)40(38,39)25-6-2-1-3-7-25/h1-3,6-7,9-10,13,16-17,20,23,27-28H,4-5,8,11-12,14-15,18-19H2,(H,31,37)/t27-,28-/m1/s1
InChIKeyCOYUVTZVHHWHAR-VSGBNLITSA-N
XLogP3.34
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC=CN(S(=O)(=O)c2ccccc2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1.
What is the InChIKey of (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?
The InChIKey is COYUVTZVHHWHAR-VSGBNLITSA-N. The full InChI is InChI=1S/C29H33FN6O3S/c30-23-11-14-34(15-12-23)19-21-9-10-26-22(17-21)5-4-8-27(26)35-20-24(32-33-35)18-28-29(37)31-13-16-36(28)40(38,39)25-6-2-1-3-7-25/h1-3,6-7,9-10,13,16-17,20,23,27-28H,4-5,8,11-12,14-15,18-19H2,(H,31,37)/t27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.69 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11678550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).