N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C19H20BrF4N5O2 — CID 165381885

About N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 165381885) has the molecular formula C19H20BrF4N5O2 and a molecular weight of 506.30 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 165381885
• Molecular Formula: C19H20BrF4N5O2
• Molecular Weight: 506.30 g/mol
• Exact Mass: 505.07
• IUPAC Name: N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: CC1Cc2nn3c(c2CN1C(=O)Nc1ccnc(Br)c1F)C(F)(F)CC(O)(CF)CC3
• InChI: InChI=1S/C19H20BrF4N5O2/c1-10-6-13-11(7-28(10)17(30)26-12-2-4-25-16(20)14(12)22)15-19(23,24)8-18(31,9-21)3-5-29(15)27-13/h2,4,10,31H,3,5-9H2,1H3,(H,25,26,30)
• InChIKey: SWOHZHAGTYSSPO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.30
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 165381885) is N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CC1Cc2nn3c(c2CN1C(=O)Nc1ccnc(Br)c1F)C(F)(F)CC(O)(CF)CC3.

What is the InChIKey of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is SWOHZHAGTYSSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF4N5O2/c1-10-6-13-11(7-28(10)17(30)26-12-2-4-25-16(20)14(12)22)15-19(23,24)8-18(31,9-21)3-5-29(15)27-13/h2,4,10,31H,3,5-9H2,1H3,(H,25,26,30).

What are the key properties of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 506.30 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 165381885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).