3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide

C22H22F3N7O3S — CID 86656797

About 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide

3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 86656797) has the molecular formula C22H22F3N7O3S and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 86656797
• Molecular Formula: C22H22F3N7O3S
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.15
• IUPAC Name: 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCN3CCOCC3)cnc21
• InChI: InChI=1S/C22H22F3N7O3S/c1-31-18-16(10-13(12-27-18)19(33)26-4-5-32-6-8-34-9-7-32)28-20(31)30-21-29-15-3-2-14(11-17(15)36-21)35-22(23,24)25/h2-3,10-12H,4-9H2,1H3,(H,26,33)(H,28,29,30)
• InChIKey: RZOUNNWATKMVNU-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 86656797) is 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCN3CCOCC3)cnc21.

What is the InChIKey of 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is RZOUNNWATKMVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3S/c1-31-18-16(10-13(12-27-18)19(33)26-4-5-32-6-8-34-9-7-32)28-20(31)30-21-29-15-3-2-14(11-17(15)36-21)35-22(23,24)25/h2-3,10-12H,4-9H2,1H3,(H,26,33)(H,28,29,30).

What are the key properties of 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide?

3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 521.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 86656797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).