tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

C31H32F4N4O4 — CID 166094415

About tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 166094415) has the molecular formula C31H32F4N4O4 and a molecular weight of 600.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
• PubChem CID: 166094415
• Molecular Formula: C31H32F4N4O4
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.24
• IUPAC Name: tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H32F4N4O4/c1-30(2,3)43-29(41)39-12-9-20(10-13-39)42-25-7-5-18(15-24(25)31(33,34)35)22-16-23(27(36)38-26(22)32)17-4-6-21-19(14-17)8-11-37-28(21)40/h4-7,14-16,20H,8-13H2,1-3H3,(H2,36,38)(H,37,40)
• InChIKey: UMRIMWZVWDGTRL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 166094415) is tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?

The InChIKey is UMRIMWZVWDGTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N4O4/c1-30(2,3)43-29(41)39-12-9-20(10-13-39)42-25-7-5-18(15-24(25)31(33,34)35)22-16-23(27(36)38-26(22)32)17-4-6-21-19(14-17)8-11-37-28(21)40/h4-7,14-16,20H,8-13H2,1-3H3,(H2,36,38)(H,37,40).

What are the key properties of tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 600.61 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 166094415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).