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

C30H28F2N4O6 — CID 154965021

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

methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxycarbonylbenzoyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 154965021) has the molecular formula C30H28F2N4O6 and a molecular weight of 578.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxycarbonylbenzoyl)amino]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-[(4-methoxycarbonylbenzoyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 154965021
• Molecular Formula: C30H28F2N4O6
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.20
• IUPAC Name: methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxycarbonylbenzoyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)Nc2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(=O)OC)CCO3)c(F)c2)cc1
• InChI: InChI=1S/C30H28F2N4O6/c1-17-8-9-36-24(15-21-16-35(10-11-42-21)30(39)41-3)27(34-25(36)12-17)26-22(31)13-20(14-23(26)32)33-28(37)18-4-6-19(7-5-18)29(38)40-2/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,33,37)/t21-/m0/s1
• InChIKey: SZNCMYIARVFKNA-NRFANRHFSA-N
• XLogP: 4.64
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxycarbonylbenzoyl)amino]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-[(4-methoxycarbonylbenzoyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 154965021) is methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxycarbonylbenzoyl)amino]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-[(4-methoxycarbonylbenzoyl)amino]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-[(4-methoxycarbonylbenzoyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=O)c1ccc(C(=O)Nc2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(=O)OC)CCO3)c(F)c2)cc1.

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

The InChIKey is SZNCMYIARVFKNA-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28F2N4O6/c1-17-8-9-36-24(15-21-16-35(10-11-42-21)30(39)41-3)27(34-25(36)12-17)26-22(31)13-20(14-23(26)32)33-28(37)18-4-6-19(7-5-18)29(38)40-2/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,33,37)/t21-/m0/s1.

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

methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxycarbonylbenzoyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 578.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxycarbonylbenzoyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 154965021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).