N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H22BrF3N6O4 — CID 162461048

About N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 162461048) has the molecular formula C20H22BrF3N6O4 and a molecular weight of 547.33 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 162461048
• Molecular Formula: C20H22BrF3N6O4
• Molecular Weight: 547.33 g/mol
• Exact Mass: 546.08
• IUPAC Name: N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: CN1OC(C)(COCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccnc(Br)c1F)CC3
• InChI: InChI=1S/C20H22BrF3N6O4/c1-20(10-33-8-14(22)23)9-30-16(18(31)28(2)34-20)11-7-29(6-4-12(11)27-30)19(32)26-13-3-5-25-17(21)15(13)24/h3,5,14H,4,6-10H2,1-2H3,(H,25,26,32)
• InChIKey: OBYZWZJVCAQUIQ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.33
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 162461048) is N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1OC(C)(COCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccnc(Br)c1F)CC3.

What is the InChIKey of N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is OBYZWZJVCAQUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N6O4/c1-20(10-33-8-14(22)23)9-30-16(18(31)28(2)34-20)11-7-29(6-4-12(11)27-30)19(32)26-13-3-5-25-17(21)15(13)24/h3,5,14H,4,6-10H2,1-2H3,(H,25,26,32).

What are the key properties of N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 547.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 162461048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).