methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

C29H30F2N6O5 — CID 158042172

About methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 158042172) has the molecular formula C29H30F2N6O5 and a molecular weight of 580.59 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 158042172
• Molecular Formula: C29H30F2N6O5
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.22
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2nc(C)cn(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1F
• InChI: InChI=1S/C29H30F2N6O5/c1-16-14-35(3)28(39)25(33-16)20-6-5-18(37-8-7-32-26(20)37)13-23(29(40)41-4)34-27(38)24-21(30)11-19(12-22(24)31)36-9-10-42-15-17(36)2/h5-8,11-12,14,17,23H,9-10,13,15H2,1-4H3,(H,34,38)/t17-,23-/m0/s1
• InChIKey: OOLCHKDJFXIQMO-SBUREZEXSA-N
• XLogP: 2.42
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 158042172) is methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2nc(C)cn(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1F.

What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The InChIKey is OOLCHKDJFXIQMO-SBUREZEXSA-N. The full InChI is InChI=1S/C29H30F2N6O5/c1-16-14-35(3)28(39)25(33-16)20-6-5-18(37-8-7-32-26(20)37)13-23(29(40)41-4)34-27(38)24-21(30)11-19(12-22(24)31)36-9-10-42-15-17(36)2/h5-8,11-12,14,17,23H,9-10,13,15H2,1-4H3,(H,34,38)/t17-,23-/m0/s1.

What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 580.59 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 158042172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).