(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C23H22F3N7O — CID 140702410

About (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 140702410) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 140702410
• Molecular Formula: C23H22F3N7O
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.18
• IUPAC Name: (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1cnc(C(=O)N2C[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1
• InChI: InChI=1S/C23H22F3N7O/c1-13-7-15(21-27-5-2-6-28-21)20(31-9-13)22(34)33-12-14-3-4-17(33)16(8-14)32-19-11-29-18(10-30-19)23(24,25)26/h2,5-7,9-11,14,16-17H,3-4,8,12H2,1H3,(H,30,32)/t14-,16+,17-/m0/s1
• InChIKey: CYZXBAKCOHGAMK-UAGQMJEPSA-N
• XLogP: 3.76
• TPSA: 96.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 140702410) is (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cnc(C(=O)N2C[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1.

What is the InChIKey of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is CYZXBAKCOHGAMK-UAGQMJEPSA-N. The full InChI is InChI=1S/C23H22F3N7O/c1-13-7-15(21-27-5-2-6-28-21)20(31-9-13)22(34)33-12-14-3-4-17(33)16(8-14)32-19-11-29-18(10-30-19)23(24,25)26/h2,5-7,9-11,14,16-17H,3-4,8,12H2,1H3,(H,30,32)/t14-,16+,17-/m0/s1.

What are the key properties of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 469.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 140702410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).