methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C26H30F3N3O5 — CID 70817869

About methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 70817869) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• PubChem CID: 70817869
• Molecular Formula: C26H30F3N3O5
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.21
• IUPAC Name: methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc([C@H](C)O)cn23)cc1C
• InChI: InChI=1S/C26H30F3N3O5/c1-15-11-17(7-8-19(15)23(34)36-6)21-13-30-22-20(12-18(16(2)33)14-32(21)22)31(10-9-26(27,28)29)24(35)37-25(3,4)5/h7-8,11-14,16,33H,9-10H2,1-6H3/t16-/m0/s1
• InChIKey: HRKBXIFDENPJFV-INIZCTEOSA-N
• XLogP: 5.84
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 70817869) is methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

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

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

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

The InChIKey is HRKBXIFDENPJFV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-15-11-17(7-8-19(15)23(34)36-6)21-13-30-22-20(12-18(16(2)33)14-32(21)22)31(10-9-26(27,28)29)24(35)37-25(3,4)5/h7-8,11-14,16,33H,9-10H2,1-6H3/t16-/m0/s1.

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

methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 521.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[(1S)-1-hydroxyethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 70817869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).