(11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H22F3N5O2 — CID 155341474

About (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341474) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 155341474
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: CC[C@@]1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(C#N)c1)C3
• InChI: InChI=1S/C21H22F3N5O2/c1-2-20(31)6-7-21(23,24)18-15-11-28(8-5-17(15)27-29(18)12-20)19(30)26-14-3-4-16(22)13(9-14)10-25/h3-4,9,31H,2,5-8,11-12H2,1H3,(H,26,30)/t20-/m1/s1
• InChIKey: XACUIJDZHIVWIX-HXUWFJFHSA-N
• XLogP: 3.51
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341474) is (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CC[C@@]1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(C#N)c1)C3.

What is the InChIKey of (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is XACUIJDZHIVWIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-2-20(31)6-7-21(23,24)18-15-11-28(8-5-17(15)27-29(18)12-20)19(30)26-14-3-4-16(22)13(9-14)10-25/h3-4,9,31H,2,5-8,11-12H2,1H3,(H,26,30)/t20-/m1/s1.

What are the key properties of (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-(3-cyano-4-fluorophenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).