[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H20F3N7O — CID 90412280

About [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412280) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

• Compound Name: [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 90412280
• Molecular Formula: C21H20F3N7O
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.17
• IUPAC Name: [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: Cc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cn2)C3)c1-n1nccn1
• InChI: InChI=1S/C21H20F3N7O/c1-12-3-2-4-15(18(12)31-27-7-8-28-31)19(32)30-14-5-6-17(30)16(9-14)29-20-25-10-13(11-26-20)21(22,23)24/h2-4,7-8,10-11,14,16-17H,5-6,9H2,1H3,(H,25,26,29)/t14-,16-,17+/m1/s1
• InChIKey: IDUVVOAZBAZUNS-OIISXLGYSA-N
• XLogP: 3.24
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412280) is [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

What is the SMILES notation for [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The canonical SMILES for [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cn2)C3)c1-n1nccn1.

What is the InChIKey of [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is IDUVVOAZBAZUNS-OIISXLGYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12-3-2-4-15(18(12)31-27-7-8-28-31)19(32)30-14-5-6-17(30)16(9-14)29-20-25-10-13(11-26-20)21(22,23)24/h2-4,7-8,10-11,14,16-17H,5-6,9H2,1H3,(H,25,26,29)/t14-,16-,17+/m1/s1.

What are the key properties of [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 443.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).