2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C26H27BrF2N4O4S — CID 123558969

About 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 123558969) has the molecular formula C26H27BrF2N4O4S and a molecular weight of 609.49 g/mol. Its IUPAC name is 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
• PubChem CID: 123558969
• Molecular Formula: C26H27BrF2N4O4S
• Molecular Weight: 609.49 g/mol
• Exact Mass: 608.09
• IUPAC Name: 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
• SMILES: CCOC(=O)C1=C(CN2C3CC(CC(=O)O)CC2C(F)(F)C3)NC(c2nccs2)=NC1c1ccccc1Br
• InChI: InChI=1S/C26H27BrF2N4O4S/c1-2-37-25(36)21-18(13-33-15-9-14(11-20(34)35)10-19(33)26(28,29)12-15)31-23(24-30-7-8-38-24)32-22(21)16-5-3-4-6-17(16)27/h3-8,14-15,19,22H,2,9-13H2,1H3,(H,31,32)(H,34,35)
• InChIKey: SFZSJPRLJMNRCE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?

The IUPAC name of 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 123558969) is 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

What is the SMILES notation for 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?

The canonical SMILES for 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CCOC(=O)C1=C(CN2C3CC(CC(=O)O)CC2C(F)(F)C3)NC(c2nccs2)=NC1c1ccccc1Br.

What is the InChIKey of 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?

The InChIKey is SFZSJPRLJMNRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O4S/c1-2-37-25(36)21-18(13-33-15-9-14(11-20(34)35)10-19(33)26(28,29)12-15)31-23(24-30-7-8-38-24)32-22(21)16-5-3-4-6-17(16)27/h3-8,14-15,19,22H,2,9-13H2,1H3,(H,31,32)(H,34,35).

What are the key properties of 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?

2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 609.49 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 123558969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).