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

C18H21BrF3N5O2 — CID 167672179

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

(12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane (PubChem CID 167672179) has the molecular formula C18H21BrF3N5O2 and a molecular weight of 476.30 g/mol. Its IUPAC name is (12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane.

Molecular Properties

• Compound Name: (12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
• PubChem CID: 167672179
• Molecular Formula: C18H21BrF3N5O2
• Molecular Weight: 476.30 g/mol
• Exact Mass: 475.08
• IUPAC Name: (12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
• SMILES: C.O=C(Nc1ccnc(Br)c1F)N1CCc2nn3c(c2C1)C(F)(F)C[C@@H](O)CC3
• InChI: InChI=1S/C17H17BrF3N5O2.CH4/c18-15-13(19)12(1-4-22-15)23-16(28)25-5-3-11-10(8-25)14-17(20,21)7-9(27)2-6-26(14)24-11;/h1,4,9,27H,2-3,5-8H2,(H,22,23,28);1H4/t9-;/m0./s1
• InChIKey: UGYGVZUMISLKIE-FVGYRXGTSA-N
• XLogP: 3.65
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.30
LogP ≤ 5	3.65
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 (12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?

The IUPAC name of (12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane (CID 167672179) is (12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane.

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

The canonical SMILES for (12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane is C.O=C(Nc1ccnc(Br)c1F)N1CCc2nn3c(c2C1)C(F)(F)C[C@@H](O)CC3.

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

The InChIKey is UGYGVZUMISLKIE-FVGYRXGTSA-N. The full InChI is InChI=1S/C17H17BrF3N5O2.CH4/c18-15-13(19)12(1-4-22-15)23-16(28)25-5-3-11-10(8-25)14-17(20,21)7-9(27)2-6-26(14)24-11;/h1,4,9,27H,2-3,5-8H2,(H,22,23,28);1H4/t9-;/m0./s1.

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

(12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane has a molecular weight of 476.30 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane is sourced from PubChem (CID 167672179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).