[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

C31H36FN3O3S — CID 54649392

About [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone (PubChem CID 54649392) has the molecular formula C31H36FN3O3S and a molecular weight of 549.71 g/mol. Its IUPAC name is [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone
• PubChem CID: 54649392
• Molecular Formula: C31H36FN3O3S
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.25
• IUPAC Name: [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone
• SMILES: CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@H]1CCO
• InChI: InChI=1S/C31H36FN3O3S/c1-31(2,3)39(38)35-20-24-19-26(30(37)34-15-5-4-6-16-34)33-29(28(24)27(35)14-17-36)23-9-7-8-22(18-23)21-10-12-25(32)13-11-21/h7-13,18-19,27,36H,4-6,14-17,20H2,1-3H3/t27-,39-/m1/s1
• InChIKey: OMSQUWKQKRPVCL-GAZSAWIUSA-N
• XLogP: 5.88
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone?

The IUPAC name of [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone (CID 54649392) is [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@H]1CCO.

What is the InChIKey of [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone?

The InChIKey is OMSQUWKQKRPVCL-GAZSAWIUSA-N. The full InChI is InChI=1S/C31H36FN3O3S/c1-31(2,3)39(38)35-20-24-19-26(30(37)34-15-5-4-6-16-34)33-29(28(24)27(35)14-17-36)23-9-7-8-22(18-23)21-10-12-25(32)13-11-21/h7-13,18-19,27,36H,4-6,14-17,20H2,1-3H3/t27-,39-/m1/s1.

What are the key properties of [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone?

[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 549.71 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 54649392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).