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

C31H37FN4O3S — CID 54649407

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

[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 54649407) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 54649407
• Molecular Formula: C31H37FN4O3S
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.26
• IUPAC Name: [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5ccccc5F)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1
• InChI: InChI=1S/C31H37FN4O3S/c1-31(2,3)40(39)36-20-23-19-26(30(38)35-15-13-34(4)14-16-35)33-29(28(23)27(36)12-17-37)22-9-7-8-21(18-22)24-10-5-6-11-25(24)32/h5-11,18-19,27,37H,12-17,20H2,1-4H3/t27-,40-/m1/s1
• InChIKey: SXBHHBYKOFATQA-KSTXALNGSA-N
• XLogP: 4.64
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 54649407) is [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5ccccc5F)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1.

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

The InChIKey is SXBHHBYKOFATQA-KSTXALNGSA-N. The full InChI is InChI=1S/C31H37FN4O3S/c1-31(2,3)40(39)36-20-23-19-26(30(38)35-15-13-34(4)14-16-35)33-29(28(23)27(36)12-17-37)22-9-7-8-21(18-22)24-10-5-6-11-25(24)32/h5-11,18-19,27,37H,12-17,20H2,1-4H3/t27-,40-/m1/s1.

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

[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 564.73 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 54649407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).