[6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone

C21H21F4N7O — CID 139504563

About [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone

[6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone (PubChem CID 139504563) has the molecular formula C21H21F4N7O and a molecular weight of 463.44 g/mol. Its IUPAC name is [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone.

Molecular Properties

• Compound Name: [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone
• PubChem CID: 139504563
• Molecular Formula: C21H21F4N7O
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.17
• IUPAC Name: [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone
• SMILES: CC1=NC(C(=O)N2CC3CC(Nc4ncc(C(F)(F)F)cc4F)C2C3)C(n2nccn2)C=C1
• InChI: InChI=1S/C21H21F4N7O/c1-11-2-3-16(32-27-4-5-28-32)18(29-11)20(33)31-10-12-6-15(17(31)7-12)30-19-14(22)8-13(9-26-19)21(23,24)25/h2-5,8-9,12,15-18H,6-7,10H2,1H3,(H,26,30)
• InChIKey: DDRUZJOPFXAFOC-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 88.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone?

The IUPAC name of [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone (CID 139504563) is [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone.

What is the SMILES notation for [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone?

The canonical SMILES for [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone is CC1=NC(C(=O)N2CC3CC(Nc4ncc(C(F)(F)F)cc4F)C2C3)C(n2nccn2)C=C1.

What is the InChIKey of [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone?

The InChIKey is DDRUZJOPFXAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7O/c1-11-2-3-16(32-27-4-5-28-32)18(29-11)20(33)31-10-12-6-15(17(31)7-12)30-19-14(22)8-13(9-26-19)21(23,24)25/h2-5,8-9,12,15-18H,6-7,10H2,1H3,(H,26,30).

What are the key properties of [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone?

[6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone has a molecular weight of 463.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone is sourced from PubChem (CID 139504563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).