N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C27H25F3N8O2 — CID 168774351

About N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 168774351) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 168774351
• Molecular Formula: C27H25F3N8O2
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Oc2cnc3nc(Nc4ccc(C5CCCN5C)c(C(F)(F)F)c4)n(C)c3c2C#N)ccn1
• InChI: InChI=1S/C27H25F3N8O2/c1-15(39)34-23-12-17(8-9-32-23)40-22-14-33-25-24(19(22)13-31)38(3)26(36-25)35-16-6-7-18(20(11-16)27(28,29)30)21-5-4-10-37(21)2/h6-9,11-12,14,21H,4-5,10H2,1-3H3,(H,32,34,39)(H,33,35,36)
• InChIKey: DFKPGRXCGNMGTI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 168774351) is N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4ccc(C5CCCN5C)c(C(F)(F)F)c4)n(C)c3c2C#N)ccn1.

What is the InChIKey of N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is DFKPGRXCGNMGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c1-15(39)34-23-12-17(8-9-32-23)40-22-14-33-25-24(19(22)13-31)38(3)26(36-25)35-16-6-7-18(20(11-16)27(28,29)30)21-5-4-10-37(21)2/h6-9,11-12,14,21H,4-5,10H2,1-3H3,(H,32,34,39)(H,33,35,36).

What are the key properties of N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 550.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-cyano-1-methyl-2-[4-(1-methylpyrrolidin-2-yl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 168774351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).