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

C21H20F5N5O2 — CID 164828892

IUPAC(11S)-11-(2,2-difluoroethoxy)-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](OCC(F)F)C4)ccc1F
InChIInChI=1S/C21H20F5N5O2/c1-27-17-8-12(2-3-15(17)22)28-20(32)30-7-5-16-14(10-30)19-21(25,26)6-4-13(9-31(19)29-16)33-11-18(23)24/h2-3,8,13,18H,4-7,9-11H2,(H,28,32)/t13-/m0/s1
InChIKeyYZGVFGLBWYRLEH-ZDUSSCGKSA-N
MW469.41 g/mol
LogP4.70
Rot. Bonds4

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

(11S)-11-(2,2-difluoroethoxy)-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 164828892) has the molecular formula C21H20F5N5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is (11S)-11-(2,2-difluoroethoxy)-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(11S)-11-(2,2-difluoroethoxy)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID164828892
Molecular FormulaC21H20F5N5O2
Molecular Weight469.41 g/mol
Exact Mass469.15
IUPAC Name(11S)-11-(2,2-difluoroethoxy)-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](OCC(F)F)C4)ccc1F
InChIInChI=1S/C21H20F5N5O2/c1-27-17-8-12(2-3-15(17)22)28-20(32)30-7-5-16-14(10-30)19-21(25,26)6-4-13(9-31(19)29-16)33-11-18(23)24/h2-3,8,13,18H,4-7,9-11H2,(H,28,32)/t13-/m0/s1
InChIKeyYZGVFGLBWYRLEH-ZDUSSCGKSA-N
XLogP4.70
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,2-difluoroethoxy)-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 (11S)-11-(2,2-difluoroethoxy)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 164828892) is (11S)-11-(2,2-difluoroethoxy)-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 (11S)-11-(2,2-difluoroethoxy)-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 (11S)-11-(2,2-difluoroethoxy)-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](OCC(F)F)C4)ccc1F.
What is the InChIKey of (11S)-11-(2,2-difluoroethoxy)-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 YZGVFGLBWYRLEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F5N5O2/c1-27-17-8-12(2-3-15(17)22)28-20(32)30-7-5-16-14(10-30)19-21(25,26)6-4-13(9-31(19)29-16)33-11-18(23)24/h2-3,8,13,18H,4-7,9-11H2,(H,28,32)/t13-/m0/s1.
What are the key properties of (11S)-11-(2,2-difluoroethoxy)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11S)-11-(2,2-difluoroethoxy)-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 469.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(2,2-difluoroethoxy)-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 164828892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).