(11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C22H22F5N5O2 — CID 164828889

About (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 164828889) has the molecular formula C22H22F5N5O2 and a molecular weight of 483.44 g/mol. Its IUPAC name is (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 164828889
• Molecular Formula: C22H22F5N5O2
• Molecular Weight: 483.44 g/mol
• Exact Mass: 483.17
• IUPAC Name: (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: [C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@@H](COCC(F)F)C4)ccc1F
• InChI: InChI=1S/C22H22F5N5O2/c1-28-18-8-14(2-3-16(18)23)29-21(33)31-7-5-17-15(10-31)20-22(26,27)6-4-13(9-32(20)30-17)11-34-12-19(24)25/h2-3,8,13,19H,4-7,9-12H2,(H,29,33)/t13-/m1/s1
• InChIKey: OYKKEDBFDPQSJT-CYBMUJFWSA-N
• XLogP: 4.95
• TPSA: 63.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.44
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 164828889) is (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is [C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@@H](COCC(F)F)C4)ccc1F.

What is the InChIKey of (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is OYKKEDBFDPQSJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22F5N5O2/c1-28-18-8-14(2-3-16(18)23)29-21(33)31-7-5-17-15(10-31)20-22(26,27)6-4-13(9-32(20)30-17)11-34-12-19(24)25/h2-3,8,13,19H,4-7,9-12H2,(H,29,33)/t13-/m1/s1.

What are the key properties of (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 483.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 164828889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).