(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H22F3N5O2 — CID 155341449

About (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341449) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 155341449
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)CC[C@@H](CO)C3
• InChI: InChI=1S/C21H22F3N5O2/c1-12-6-18-16(19-21(23,24)5-4-13(11-30)9-29(19)27-18)10-28(12)20(31)26-15-2-3-17(22)14(7-15)8-25/h2-3,7,12-13,30H,4-6,9-11H2,1H3,(H,26,31)/t12-,13-/m1/s1
• InChIKey: VMMISESCQKKUNR-CHWSQXEVSA-N
• XLogP: 3.37
• 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	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341449) is (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)CC[C@@H](CO)C3.

What is the InChIKey of (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is VMMISESCQKKUNR-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12-6-18-16(19-21(23,24)5-4-13(11-30)9-29(19)27-18)10-28(12)20(31)26-15-2-3-17(22)14(7-15)8-25/h2-3,7,12-13,30H,4-6,9-11H2,1H3,(H,26,31)/t12-,13-/m1/s1.

What are the key properties of (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-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 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).