(5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H21F5N6O2 — CID 155341497

About (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341497) has the molecular formula C21H21F5N6O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 155341497
• Molecular Formula: C21H21F5N6O2
• Molecular Weight: 484.43 g/mol
• Exact Mass: 484.16
• IUPAC Name: (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(C(F)F)c1F)C(F)(F)CCC(O)(CC#N)C3
• InChI: InChI=1S/C21H21F5N6O2/c1-11-8-14-12(17-21(25,26)4-3-20(34,5-6-27)10-32(17)30-14)9-31(11)19(33)29-13-2-7-28-16(15(13)22)18(23)24/h2,7,11,18,34H,3-5,8-10H2,1H3,(H,28,29,33)/t11-,20?/m1/s1
• InChIKey: YSHRJVZJTFKNQB-UAPALYRASA-N
• XLogP: 3.86
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341497) is (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(C(F)F)c1F)C(F)(F)CCC(O)(CC#N)C3.

What is the InChIKey of (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is YSHRJVZJTFKNQB-UAPALYRASA-N. The full InChI is InChI=1S/C21H21F5N6O2/c1-11-8-14-12(17-21(25,26)4-3-20(34,5-6-27)10-32(17)30-14)9-31(11)19(33)29-13-2-7-28-16(15(13)22)18(23)24/h2,7,11,18,34H,3-5,8-10H2,1H3,(H,28,29,33)/t11-,20?/m1/s1.

What are the key properties of (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 484.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).