4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid

C35H31ClF2N6O5S — CID 146491967

About 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid

4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid (PubChem CID 146491967) has the molecular formula C35H31ClF2N6O5S and a molecular weight of 721.19 g/mol. Its IUPAC name is 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid
• PubChem CID: 146491967
• Molecular Formula: C35H31ClF2N6O5S
• Molecular Weight: 721.19 g/mol
• Exact Mass: 720.17
• IUPAC Name: 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid
• SMILES: COC(O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(C(=O)O)cc5)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C35H31ClF2N6O5S/c1-49-34(47)29-27(40-31(32-39-10-13-50-32)41-30(29)24-8-7-22(37)15-25(24)36)18-42-11-12-43-23(16-42)17-44(35(43)48)28-9-6-21(14-26(28)38)19-2-4-20(5-3-19)33(45)46/h2-10,13-15,23,30,34,47H,11-12,16-18H2,1H3,(H,40,41)(H,45,46)/t23-,30-,34?/m0/s1
• InChIKey: TXOXAGTUJKXIBO-VMAMWNENSA-N
• XLogP: 5.38
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.19
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid?

The IUPAC name of 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid (CID 146491967) is 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid.

What is the SMILES notation for 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid?

The canonical SMILES for 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid is COC(O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(C(=O)O)cc5)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid?

The InChIKey is TXOXAGTUJKXIBO-VMAMWNENSA-N. The full InChI is InChI=1S/C35H31ClF2N6O5S/c1-49-34(47)29-27(40-31(32-39-10-13-50-32)41-30(29)24-8-7-22(37)15-25(24)36)18-42-11-12-43-23(16-42)17-44(35(43)48)28-9-6-21(14-26(28)38)19-2-4-20(5-3-19)33(45)46/h2-10,13-15,23,30,34,47H,11-12,16-18H2,1H3,(H,40,41)(H,45,46)/t23-,30-,34?/m0/s1.

What are the key properties of 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid?

4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid has a molecular weight of 721.19 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[hydroxy(methoxy)methyl]-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]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 146491967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).