tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C32H38ClF3N4O6S — CID 159656627

About tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 159656627) has the molecular formula C32H38ClF3N4O6S and a molecular weight of 699.19 g/mol. Its IUPAC name is tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
• PubChem CID: 159656627
• Molecular Formula: C32H38ClF3N4O6S
• Molecular Weight: 699.19 g/mol
• Exact Mass: 698.22
• IUPAC Name: tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
• SMILES: COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(Cl)n2)N(C(=O)OC(C)(C)C)C[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12
• InChI: InChI=1S/C32H38ClF3N4O6S/c1-28(2,3)46-27(42)40-17-30(7,39-47(44)29(4,5)6)20-16-23(38-26(33)25(20)40)31(43,32(34,35)36)12-11-21(41)19-14-18-10-9-13-37-24(18)22(15-19)45-8/h9-10,13-16,39,43H,11-12,17H2,1-8H3/t30-,31-,47?/m1/s1
• InChIKey: JKRKBJLDNXKEJN-VNIQARLHSA-N
• XLogP: 6.73
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.19
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 159656627) is tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(Cl)n2)N(C(=O)OC(C)(C)C)C[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12.

What is the InChIKey of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The InChIKey is JKRKBJLDNXKEJN-VNIQARLHSA-N. The full InChI is InChI=1S/C32H38ClF3N4O6S/c1-28(2,3)46-27(42)40-17-30(7,39-47(44)29(4,5)6)20-16-23(38-26(33)25(20)40)31(43,32(34,35)36)12-11-21(41)19-14-18-10-9-13-37-24(18)22(15-19)45-8/h9-10,13-16,39,43H,11-12,17H2,1-8H3/t30-,31-,47?/m1/s1.

What are the key properties of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 699.19 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 159656627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).