1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

C22H20F3N7O2S — CID 90959471

About 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 90959471) has the molecular formula C22H20F3N7O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
• PubChem CID: 90959471
• Molecular Formula: C22H20F3N7O2S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.14
• IUPAC Name: 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
• SMILES: CNC(=O)Cn1cnc2cnc(C(=O)NC(C)c3cnc(Nc4ccc(C(F)(F)F)cc4)s3)cc21
• InChI: InChI=1S/C22H20F3N7O2S/c1-12(18-9-28-21(35-18)31-14-5-3-13(4-6-14)22(23,24)25)30-20(34)15-7-17-16(8-27-15)29-11-32(17)10-19(33)26-2/h3-9,11-12H,10H2,1-2H3,(H,26,33)(H,28,31)(H,30,34)
• InChIKey: WJOQEBDHPDCDKD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?

The IUPAC name of 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 90959471) is 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

What is the SMILES notation for 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?

The canonical SMILES for 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is CNC(=O)Cn1cnc2cnc(C(=O)NC(C)c3cnc(Nc4ccc(C(F)(F)F)cc4)s3)cc21.

What is the InChIKey of 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?

The InChIKey is WJOQEBDHPDCDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2S/c1-12(18-9-28-21(35-18)31-14-5-3-13(4-6-14)22(23,24)25)30-20(34)15-7-17-16(8-27-15)29-11-32(17)10-19(33)26-2/h3-9,11-12H,10H2,1-2H3,(H,26,33)(H,28,31)(H,30,34).

What are the key properties of 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?

1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 90959471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).