tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C26H37FN4O4S — CID 122501414

About tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 122501414) has the molecular formula C26H37FN4O4S and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
• PubChem CID: 122501414
• Molecular Formula: C26H37FN4O4S
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.25
• IUPAC Name: tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](C)(O)CN)nc(-c3ccc(F)cc3)c21
• InChI: InChI=1S/C26H37FN4O4S/c1-23(2,3)35-22(32)31-15-25(7,30-36(34)24(4,5)6)18-13-19(26(8,33)14-28)29-20(21(18)31)16-9-11-17(27)12-10-16/h9-13,30,33H,14-15,28H2,1-8H3/t25-,26-,36?/m1/s1
• InChIKey: IRFPQWLXGDTSBA-VQABWYAYSA-N
• XLogP: 4.08
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 122501414) is tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](C)(O)CN)nc(-c3ccc(F)cc3)c21.

What is the InChIKey of tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The InChIKey is IRFPQWLXGDTSBA-VQABWYAYSA-N. The full InChI is InChI=1S/C26H37FN4O4S/c1-23(2,3)35-22(32)31-15-25(7,30-36(34)24(4,5)6)18-13-19(26(8,33)14-28)29-20(21(18)31)16-9-11-17(27)12-10-16/h9-13,30,33H,14-15,28H2,1-8H3/t25-,26-,36?/m1/s1.

What are the key properties of tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 122501414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).