[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H18F5N7O2 — CID 90445388

About [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445388) has the molecular formula C21H18F5N7O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

• Compound Name: [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 90445388
• Molecular Formula: C21H18F5N7O2
• Molecular Weight: 495.41 g/mol
• Exact Mass: 495.14
• IUPAC Name: [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: O=C(c1ccc(OC(F)F)cc1-n1nccn1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
• InChI: InChI=1S/C21H18F5N7O2/c22-20(23)35-12-2-3-13(16(8-12)33-29-5-6-30-33)19(34)32-11-1-4-15(32)14(7-11)31-18-10-27-17(9-28-18)21(24,25)26/h2-3,5-6,8-11,14-15,20H,1,4,7H2,(H,28,31)
• InChIKey: SDIJXIDQYRUFBE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The IUPAC name of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445388) is [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

What is the SMILES notation for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The canonical SMILES for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccc(OC(F)F)cc1-n1nccn1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.

What is the InChIKey of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is SDIJXIDQYRUFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N7O2/c22-20(23)35-12-2-3-13(16(8-12)33-29-5-6-30-33)19(34)32-11-1-4-15(32)14(7-11)31-18-10-27-17(9-28-18)21(24,25)26/h2-3,5-6,8-11,14-15,20H,1,4,7H2,(H,28,31).

What are the key properties of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 495.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).