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

C33H31F2N5O5 — CID 158704648

About methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 158704648) has the molecular formula C33H31F2N5O5 and a molecular weight of 615.64 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• PubChem CID: 158704648
• Molecular Formula: C33H31F2N5O5
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.23
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1F
• InChI: InChI=1S/C33H31F2N5O5/c1-19-18-45-13-12-39(19)22-15-25(34)29(26(35)16-22)31(41)37-27(33(43)44-3)17-21-8-9-23(30-36-10-11-40(21)30)24-14-20-6-4-5-7-28(20)38(2)32(24)42/h4-11,14-16,19,27H,12-13,17-18H2,1-3H3,(H,37,41)/t19-,27-/m0/s1
• InChIKey: HAAGLDWTKJNXMG-PPHZAIPVSA-N
• XLogP: 3.87
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 158704648) is methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(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-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?

The InChIKey is HAAGLDWTKJNXMG-PPHZAIPVSA-N. The full InChI is InChI=1S/C33H31F2N5O5/c1-19-18-45-13-12-39(19)22-15-25(34)29(26(35)16-22)31(41)37-27(33(43)44-3)17-21-8-9-23(30-36-10-11-40(21)30)24-14-20-6-4-5-7-28(20)38(2)32(24)42/h4-11,14-16,19,27H,12-13,17-18H2,1-3H3,(H,37,41)/t19-,27-/m0/s1.

What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 615.64 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 158704648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).