6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H25FN4O4S — CID 136892376

About 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136892376) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136892376
• Molecular Formula: C21H25FN4O4S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.16
• IUPAC Name: 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cccc(F)c3)[nH]c(=O)c2C1
• InChI: InChI=1S/C21H25FN4O4S/c1-2-31(29,30)25-11-9-17-16(13-25)20(27)24-19(23-17)18-8-3-4-10-26(18)21(28)14-6-5-7-15(22)12-14/h5-7,12,18H,2-4,8-11,13H2,1H3,(H,23,24,27)/t18-/m1/s1
• InChIKey: JKYKAERLHWBSJA-GOSISDBHSA-N
• XLogP: 1.98
• TPSA: 103.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136892376) is 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cccc(F)c3)[nH]c(=O)c2C1.

What is the InChIKey of 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is JKYKAERLHWBSJA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-2-31(29,30)25-11-9-17-16(13-25)20(27)24-19(23-17)18-8-3-4-10-26(18)21(28)14-6-5-7-15(22)12-14/h5-7,12,18H,2-4,8-11,13H2,1H3,(H,23,24,27)/t18-/m1/s1.

What are the key properties of 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 448.52 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136892376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).