tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate

C37H35FN6O5S — CID 135146054

About tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate (PubChem CID 135146054) has the molecular formula C37H35FN6O5S and a molecular weight of 694.79 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate
• PubChem CID: 135146054
• Molecular Formula: C37H35FN6O5S
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.24
• IUPAC Name: tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c3cc(C(=O)NCCCNC(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C37H35FN6O5S/c1-23-8-10-27(11-9-23)50(47,48)44-22-31(25-17-29-28(24-7-5-13-39-20-24)12-16-40-33(29)32(38)19-25)30-18-26(21-43-34(30)44)35(45)41-14-6-15-42-36(46)49-37(2,3)4/h5,7-13,16-22H,6,14-15H2,1-4H3,(H,41,45)(H,42,46)
• InChIKey: CONLVMBPGOXNRT-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 145.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate (CID 135146054) is tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c3cc(C(=O)NCCCNC(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate?

The InChIKey is CONLVMBPGOXNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O5S/c1-23-8-10-27(11-9-23)50(47,48)44-22-31(25-17-29-28(24-7-5-13-39-20-24)12-16-40-33(29)32(38)19-25)30-18-26(21-43-34(30)44)35(45)41-14-6-15-42-36(46)49-37(2,3)4/h5,7-13,16-22H,6,14-15H2,1-4H3,(H,41,45)(H,42,46).

What are the key properties of tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate?

tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate has a molecular weight of 694.79 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 135146054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).