tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate

C29H34F4N6O3 — CID 123247729

About tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 123247729) has the molecular formula C29H34F4N6O3 and a molecular weight of 590.62 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 123247729
• Molecular Formula: C29H34F4N6O3
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.26
• IUPAC Name: tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)Oc1cc2nc(C/N=N/c3ccc([C@@H](N4CC[C@H](NC(=O)OC(C)(C)C)C4)C(F)(F)F)cn3)ccc2cc1F
• InChI: InChI=1S/C29H34F4N6O3/c1-17(2)41-24-13-23-18(12-22(24)30)6-8-20(36-23)15-35-38-25-9-7-19(14-34-25)26(29(31,32)33)39-11-10-21(16-39)37-27(40)42-28(3,4)5/h6-9,12-14,17,21,26H,10-11,15-16H2,1-5H3,(H,37,40)/b38-35+/t21-,26+/m0/s1
• InChIKey: HGHNQVDXRHQYQB-KUUBGOEESA-N
• XLogP: 7.04
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate (CID 123247729) is tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate is CC(C)Oc1cc2nc(C/N=N/c3ccc([C@@H](N4CC[C@H](NC(=O)OC(C)(C)C)C4)C(F)(F)F)cn3)ccc2cc1F.

What is the InChIKey of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate?

The InChIKey is HGHNQVDXRHQYQB-KUUBGOEESA-N. The full InChI is InChI=1S/C29H34F4N6O3/c1-17(2)41-24-13-23-18(12-22(24)30)6-8-20(36-23)15-35-38-25-9-7-19(14-34-25)26(29(31,32)33)39-11-10-21(16-39)37-27(40)42-28(3,4)5/h6-9,12-14,17,21,26H,10-11,15-16H2,1-5H3,(H,37,40)/b38-35+/t21-,26+/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 590.62 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(6-fluoro-7-propan-2-yloxyquinolin-2-yl)methyldiazenyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123247729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).