2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid

C35H33ClFN7O5S2 — CID 166779603

About 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid

2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 166779603) has the molecular formula C35H33ClFN7O5S2 and a molecular weight of 750.28 g/mol. Its IUPAC name is 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 166779603
• Molecular Formula: C35H33ClFN7O5S2
• Molecular Weight: 750.28 g/mol
• Exact Mass: 749.17
• IUPAC Name: 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(C(C)(C)C(=O)O)cc5)cs4)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C35H33ClFN7O5S2/c1-35(2,32(46)47)20-6-4-19(5-7-20)26-18-51-33(40-26)44-16-22-15-42(11-12-43(22)34(44)48)17-25-27(31(45)49-3)28(23-9-8-21(37)14-24(23)36)41-29(39-25)30-38-10-13-50-30/h4-10,13-14,18,22,28H,11-12,15-17H2,1-3H3,(H,39,41)(H,46,47)
• InChIKey: ZYPZPDJAGIKBKM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 140.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.28
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid (CID 166779603) is 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(C(C)(C)C(=O)O)cc5)cs4)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid?

The InChIKey is ZYPZPDJAGIKBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN7O5S2/c1-35(2,32(46)47)20-6-4-19(5-7-20)26-18-51-33(40-26)44-16-22-15-42(11-12-43(22)34(44)48)17-25-27(31(45)49-3)28(23-9-8-21(37)14-24(23)36)41-29(39-25)30-38-10-13-50-30/h4-10,13-14,18,22,28H,11-12,15-17H2,1-3H3,(H,39,41)(H,46,47).

What are the key properties of 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid?

2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 750.28 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 166779603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).