(11R)-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

About (11R)-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

(11R)-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 164828888) has the molecular formula C21H20F5N5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is (11R)-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	(11R)-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	164828888
Molecular Formula	C21H20F5N5O2
Molecular Weight	469.41 g/mol
Exact Mass	469.15
IUPAC Name	(11R)-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
InChI	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-/m1/s1
InChIKey	YZGVFGLBWYRLEH-CYBMUJFWSA-N
XLogP	4.70
TPSA	63.75 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (11R)-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 (11R)-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 164828888) is (11R)-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 (11R)-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 (11R)-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 (11R)-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-CYBMUJFWSA-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-/m1/s1.

What are the key properties of (11R)-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?

(11R)-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 (11R)-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 164828888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).