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

C26H30F2N4O4 — CID 90318987

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

tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 90318987) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 90318987
• Molecular Formula: C26H30F2N4O4
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1
• InChI: InChI=1S/C26H30F2N4O4/c1-15-6-7-32-20(13-17-14-31(8-9-35-17)25(34)36-26(2,3)4)23(30-21(32)10-15)22-18(27)11-16(12-19(22)28)24(33)29-5/h6-7,10-12,17H,8-9,13-14H2,1-5H3,(H,29,33)/t17-/m0/s1
• InChIKey: ZVJKQUNSMFDHBX-KRWDZBQOSA-N
• XLogP: 4.13
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 90318987) is tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1.

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

The InChIKey is ZVJKQUNSMFDHBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c1-15-6-7-32-20(13-17-14-31(8-9-35-17)25(34)36-26(2,3)4)23(30-21(32)10-15)22-18(27)11-16(12-19(22)28)24(33)29-5/h6-7,10-12,17H,8-9,13-14H2,1-5H3,(H,29,33)/t17-/m0/s1.

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

tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 90318987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).