[5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C23H22F3N5OS — CID 130249652

About [5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 130249652) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is [5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 130249652
• Molecular Formula: C23H22F3N5OS
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.15
• IUPAC Name: [5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1cnc(-c2nccs2)c(C(=O)N2CC3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c1
• InChI: InChI=1S/C23H22F3N5OS/c1-13-8-16(20(29-10-13)21-27-6-7-33-21)22(32)31-12-14-2-4-18(31)17(9-14)30-19-5-3-15(11-28-19)23(24,25)26/h3,5-8,10-11,14,17-18H,2,4,9,12H2,1H3,(H,28,30)
• InChIKey: PWLVXNWJFIIAPO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 130249652) is [5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

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

The canonical SMILES for [5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cnc(-c2nccs2)c(C(=O)N2CC3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c1.

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

The InChIKey is PWLVXNWJFIIAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c1-13-8-16(20(29-10-13)21-27-6-7-33-21)22(32)31-12-14-2-4-18(31)17(9-14)30-19-5-3-15(11-28-19)23(24,25)26/h3,5-8,10-11,14,17-18H,2,4,9,12H2,1H3,(H,28,30).

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

[5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 473.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 130249652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).