methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C28H30F2N4O4 — CID 154965201

About methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 154965201) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 154965201
• Molecular Formula: C28H30F2N4O4
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(-n4ccc(C(C)(C)O)c4)cc3F)nc3cc(C)ccn23)C1
• InChI: InChI=1S/C28H30F2N4O4/c1-17-5-8-34-23(14-20-16-33(9-10-38-20)27(35)37-4)26(31-24(34)11-17)25-21(29)12-19(13-22(25)30)32-7-6-18(15-32)28(2,3)36/h5-8,11-13,15,20,36H,9-10,14,16H2,1-4H3/t20-/m0/s1
• InChIKey: JGPMUNMMIXHBES-FQEVSTJZSA-N
• XLogP: 4.62
• TPSA: 81.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 154965201) is methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(-n4ccc(C(C)(C)O)c4)cc3F)nc3cc(C)ccn23)C1.

What is the InChIKey of methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is JGPMUNMMIXHBES-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-17-5-8-34-23(14-20-16-33(9-10-38-20)27(35)37-4)26(31-24(34)11-17)25-21(29)12-19(13-22(25)30)32-7-6-18(15-32)28(2,3)36/h5-8,11-13,15,20,36H,9-10,14,16H2,1-4H3/t20-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[2,6-difluoro-4-[3-(2-hydroxypropan-2-yl)pyrrol-1-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 154965201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).