N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide

C28H31F3N8O2 — CID 146980092

About N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 146980092) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 146980092
• Molecular Formula: C28H31F3N8O2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.25
• IUPAC Name: N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide
• SMILES: CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)nc4n3C)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H31F3N8O2/c1-4-38-11-13-39(14-12-38)17-19-5-6-20(15-22(19)28(29,30)31)34-27-35-23-7-8-25(36-26(23)37(27)3)41-21-9-10-32-24(16-21)33-18(2)40/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,34,35)(H,32,33,40)
• InChIKey: AODHGYOPKLAJMM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide (CID 146980092) is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide.

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

The canonical SMILES for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)nc4n3C)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is AODHGYOPKLAJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-4-38-11-13-39(14-12-38)17-19-5-6-20(15-22(19)28(29,30)31)34-27-35-23-7-8-25(36-26(23)37(27)3)41-21-9-10-32-24(16-21)33-18(2)40/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,34,35)(H,32,33,40).

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

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 568.60 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 146980092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).