[4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate

C29H30F3N7O3S — CID 87379447

About [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate

[4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 87379447) has the molecular formula C29H30F3N7O3S and a molecular weight of 613.67 g/mol. Its IUPAC name is [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 87379447
• Molecular Formula: C29H30F3N7O3S
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.21
• IUPAC Name: [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)(C)NC(=O)c1cncc(-c2ccc3nc(Nc4cccc(NC5CCC(OC(=O)C(F)(F)F)CC5)n4)sc3n2)c1
• InChI: InChI=1S/C29H30F3N7O3S/c1-28(2,3)39-24(40)17-13-16(14-33-15-17)20-11-12-21-25(35-20)43-27(36-21)38-23-6-4-5-22(37-23)34-18-7-9-19(10-8-18)42-26(41)29(30,31)32/h4-6,11-15,18-19H,7-10H2,1-3H3,(H,39,40)(H2,34,36,37,38)
• InChIKey: FJSDZYIUQBYHTL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 131.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 87379447) is [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate is CC(C)(C)NC(=O)c1cncc(-c2ccc3nc(Nc4cccc(NC5CCC(OC(=O)C(F)(F)F)CC5)n4)sc3n2)c1.

What is the InChIKey of [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is FJSDZYIUQBYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3S/c1-28(2,3)39-24(40)17-13-16(14-33-15-17)20-11-12-21-25(35-20)43-27(36-21)38-23-6-4-5-22(37-23)34-18-7-9-19(10-8-18)42-26(41)29(30,31)32/h4-6,11-15,18-19H,7-10H2,1-3H3,(H,39,40)(H2,34,36,37,38).

What are the key properties of [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

[4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 613.67 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[[5-[5-(tert-butylcarbamoyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-2-pyridinyl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87379447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).