(2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C23H24F2N6O4 — CID 175203989

About (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 175203989) has the molecular formula C23H24F2N6O4 and a molecular weight of 486.48 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
• PubChem CID: 175203989
• Molecular Formula: C23H24F2N6O4
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.18
• IUPAC Name: (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
• SMILES: CC(N)=NNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)O)CCO2)c(F)c1
• InChI: InChI=1S/C23H24F2N6O4/c1-12-3-4-31-18(10-15-11-30(23(33)34)5-6-35-15)21(27-19(31)7-12)20-16(24)8-14(9-17(20)25)22(32)29-28-13(2)26/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H2,26,28)(H,29,32)(H,33,34)/t15-/m0/s1
• InChIKey: NEYLERDWOBFKIX-HNNXBMFYSA-N
• XLogP: 2.53
• TPSA: 134.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?

The IUPAC name of (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 175203989) is (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

What is the SMILES notation for (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?

The canonical SMILES for (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is CC(N)=NNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)O)CCO2)c(F)c1.

What is the InChIKey of (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?

The InChIKey is NEYLERDWOBFKIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F2N6O4/c1-12-3-4-31-18(10-15-11-30(23(33)34)5-6-35-15)21(27-19(31)7-12)20-16(24)8-14(9-17(20)25)22(32)29-28-13(2)26/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H2,26,28)(H,29,32)(H,33,34)/t15-/m0/s1.

What are the key properties of (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?

(2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 486.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 175203989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).