methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate

C29H29F3N4O4 — CID 70818092

About methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate

methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate (PubChem CID 70818092) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate
• PubChem CID: 70818092
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccncc4)cn23)cc1C
• InChI: InChI=1S/C29H29F3N4O4/c1-18-14-20(6-7-22(18)26(37)39-5)24-16-34-25-23(15-21(17-36(24)25)19-8-11-33-12-9-19)35(13-10-29(30,31)32)27(38)40-28(2,3)4/h6-9,11-12,14-17H,10,13H2,1-5H3
• InChIKey: GXZMVHYDQCPGRL-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate?

The IUPAC name of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate (CID 70818092) is methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate.

What is the SMILES notation for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate?

The canonical SMILES for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccncc4)cn23)cc1C.

What is the InChIKey of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate?

The InChIKey is GXZMVHYDQCPGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-18-14-20(6-7-22(18)26(37)39-5)24-16-34-25-23(15-21(17-36(24)25)19-8-11-33-12-9-19)35(13-10-29(30,31)32)27(38)40-28(2,3)4/h6-9,11-12,14-17H,10,13H2,1-5H3.

What are the key properties of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate?

methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate has a molecular weight of 554.57 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 70818092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).