2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C23H22F3N5O2S — CID 58707082

About 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 58707082) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
• PubChem CID: 58707082
• Molecular Formula: C23H22F3N5O2S
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.14
• IUPAC Name: 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
• SMILES: O=C(O)CC1CC2CCC(C1)N2c1ncc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)s1
• InChI: InChI=1S/C23H22F3N5O2S/c24-23(25,26)14-6-7-27-20(11-14)30-19-3-1-2-17(29-19)18-12-28-22(34-18)31-15-4-5-16(31)9-13(8-15)10-21(32)33/h1-3,6-7,11-13,15-16H,4-5,8-10H2,(H,32,33)(H,27,29,30)
• InChIKey: ANGIJUVUVCUHBE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?

The IUPAC name of 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 58707082) is 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

What is the SMILES notation for 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?

The canonical SMILES for 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2c1ncc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)s1.

What is the InChIKey of 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?

The InChIKey is ANGIJUVUVCUHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c24-23(25,26)14-6-7-27-20(11-14)30-19-3-1-2-17(29-19)18-12-28-22(34-18)31-15-4-5-16(31)9-13(8-15)10-21(32)33/h1-3,6-7,11-13,15-16H,4-5,8-10H2,(H,32,33)(H,27,29,30).

What are the key properties of 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?

2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 489.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 58707082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).