tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C29H33F2N5O4 — CID 163208474

About tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 163208474) has the molecular formula C29H33F2N5O4 and a molecular weight of 553.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 163208474
• Molecular Formula: C29H33F2N5O4
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.25
• IUPAC Name: tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: Cc1ccn2c(C[C@H]3CN(C(=O)OC(C)(C)C)CCO3)c(-c3c(F)cc(C4=NC(C)(C)C(=O)N4)cc3F)nc2c1
• InChI: InChI=1S/C29H33F2N5O4/c1-16-7-8-36-21(14-18-15-35(9-10-39-18)27(38)40-28(2,3)4)24(32-22(36)11-16)23-19(30)12-17(13-20(23)31)25-33-26(37)29(5,6)34-25/h7-8,11-13,18H,9-10,14-15H2,1-6H3,(H,33,34,37)/t18-/m0/s1
• InChIKey: IUBNOUXKUXVGHX-SFHVURJKSA-N
• XLogP: 4.42
• TPSA: 97.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 163208474) is tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is Cc1ccn2c(C[C@H]3CN(C(=O)OC(C)(C)C)CCO3)c(-c3c(F)cc(C4=NC(C)(C)C(=O)N4)cc3F)nc2c1.

What is the InChIKey of tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is IUBNOUXKUXVGHX-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33F2N5O4/c1-16-7-8-36-21(14-18-15-35(9-10-39-18)27(38)40-28(2,3)4)24(32-22(36)11-16)23-19(30)12-17(13-20(23)31)25-33-26(37)29(5,6)34-25/h7-8,11-13,18H,9-10,14-15H2,1-6H3,(H,33,34,37)/t18-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 553.61 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 163208474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).