3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid

C29H34FN5O5S — CID 167108425

About 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid

3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid (PubChem CID 167108425) has the molecular formula C29H34FN5O5S and a molecular weight of 583.69 g/mol. Its IUPAC name is 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid
• PubChem CID: 167108425
• Molecular Formula: C29H34FN5O5S
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.23
• IUPAC Name: 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid
• SMILES: CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)c3ccc(C(=O)O)cc3C3CC3)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C29H34FN5O5S/c1-3-40-28(39)22-13-32-25(26-31-9-11-41-26)33-23(22)16-34-10-8-29(2,30)20(14-34)15-35(17-36)24-7-6-19(27(37)38)12-21(24)18-4-5-18/h6-7,9,11-12,17-18,20H,3-5,8,10,13-16H2,1-2H3,(H,32,33)(H,37,38)
• InChIKey: XBPMIKOSTNLQSB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid?

The IUPAC name of 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid (CID 167108425) is 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid.

What is the SMILES notation for 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid?

The canonical SMILES for 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid is CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)c3ccc(C(=O)O)cc3C3CC3)C2)NC(c2nccs2)=NC1.

What is the InChIKey of 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid?

The InChIKey is XBPMIKOSTNLQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5S/c1-3-40-28(39)22-13-32-25(26-31-9-11-41-26)33-23(22)16-34-10-8-29(2,30)20(14-34)15-35(17-36)24-7-6-19(27(37)38)12-21(24)18-4-5-18/h6-7,9,11-12,17-18,20H,3-5,8,10,13-16H2,1-2H3,(H,32,33)(H,37,38).

What are the key properties of 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid?

3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid has a molecular weight of 583.69 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid is sourced from PubChem (CID 167108425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).