2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid

C27H27F2N7O5 — CID 69124707

About 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid

2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 69124707) has the molecular formula C27H27F2N7O5 and a molecular weight of 567.55 g/mol. Its IUPAC name is 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 69124707
• Molecular Formula: C27H27F2N7O5
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
• SMILES: CCOc1cc(OCC2CCCN2C(=O)O)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
• InChI: InChI=1S/C27H27F2N7O5/c1-2-40-18-9-21-24(22(10-18)41-14-17-5-4-8-36(17)27(38)39)26(31-15-30-21)33-16-11-32-35(12-16)13-23(37)34-20-7-3-6-19(28)25(20)29/h3,6-7,9-12,15,17H,2,4-5,8,13-14H2,1H3,(H,34,37)(H,38,39)(H,30,31,33)
• InChIKey: WOTGAWROONAYLP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 143.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 69124707) is 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid is CCOc1cc(OCC2CCCN2C(=O)O)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1.

What is the InChIKey of 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid?

The InChIKey is WOTGAWROONAYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O5/c1-2-40-18-9-21-24(22(10-18)41-14-17-5-4-8-36(17)27(38)39)26(31-15-30-21)33-16-11-32-35(12-16)13-23(37)34-20-7-3-6-19(28)25(20)29/h3,6-7,9-12,15,17H,2,4-5,8,13-14H2,1H3,(H,34,37)(H,38,39)(H,30,31,33).

What are the key properties of 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid?

2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 567.55 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69124707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).