(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C33H41FN4O4S — CID 56835575

About (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 56835575) has the molecular formula C33H41FN4O4S and a molecular weight of 608.78 g/mol. Its IUPAC name is (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 56835575
• Molecular Formula: C33H41FN4O4S
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.28
• IUPAC Name: (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CC(C)(C)S(=O)N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO
• InChI: InChI=1S/C33H41FN4O4S/c1-33(2,3)43(41)38-22-26-21-28(32(40)35-12-6-13-37-14-17-42-18-15-37)36-31(30(26)29(38)11-16-39)25-9-4-7-23(19-25)24-8-5-10-27(34)20-24/h4-5,7-10,19-21,29,39H,6,11-18,22H2,1-3H3,(H,35,40)/t29-,43?/m1/s1
• InChIKey: LANWNDDZUXSLHG-CSOJFCJSSA-N
• XLogP: 4.71
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 56835575) is (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)S(=O)N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO.

What is the InChIKey of (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is LANWNDDZUXSLHG-CSOJFCJSSA-N. The full InChI is InChI=1S/C33H41FN4O4S/c1-33(2,3)43(41)38-22-26-21-28(32(40)35-12-6-13-37-14-17-42-18-15-37)36-31(30(26)29(38)11-16-39)25-9-4-7-23(19-25)24-8-5-10-27(34)20-24/h4-5,7-10,19-21,29,39H,6,11-18,22H2,1-3H3,(H,35,40)/t29-,43?/m1/s1.

What are the key properties of (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 608.78 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 56835575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).