2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C25H26F2N4O4 — CID 175044480

About 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 175044480) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
• PubChem CID: 175044480
• Molecular Formula: C25H26F2N4O4
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.19
• IUPAC Name: 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
• SMILES: Cc1ccn2c(CC3CN(C(=O)O)CCO3)c(-c3c(F)cc(C(=O)/C=C/N(C)C)cc3F)nc2c1
• InChI: InChI=1S/C25H26F2N4O4/c1-15-4-7-31-20(13-17-14-30(25(33)34)8-9-35-17)24(28-22(31)10-15)23-18(26)11-16(12-19(23)27)21(32)5-6-29(2)3/h4-7,10-12,17H,8-9,13-14H2,1-3H3,(H,33,34)/b6-5+
• InChIKey: IQTQPEHRJBXQRN-AATRIKPKSA-N
• XLogP: 3.77
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 175044480) is 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

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

The canonical SMILES for 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is Cc1ccn2c(CC3CN(C(=O)O)CCO3)c(-c3c(F)cc(C(=O)/C=C/N(C)C)cc3F)nc2c1.

What is the InChIKey of 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?

The InChIKey is IQTQPEHRJBXQRN-AATRIKPKSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c1-15-4-7-31-20(13-17-14-30(25(33)34)8-9-35-17)24(28-22(31)10-15)23-18(26)11-16(12-19(23)27)21(32)5-6-29(2)3/h4-7,10-12,17H,8-9,13-14H2,1-3H3,(H,33,34)/b6-5+.

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

2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 484.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 175044480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).