4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid

C36H32ClFN6O5S — CID 137385246

IUPAC4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(Cc4ccc(-c5ccc(C(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C36H32ClFN6O5S/c1-49-35(47)30-29(40-32(33-39-12-15-50-33)41-31(30)27-11-10-25(38)16-28(27)37)20-42-13-14-44-26(18-42)19-43(36(44)48)17-21-2-4-22(5-3-21)23-6-8-24(9-7-23)34(45)46/h2-12,15-16,26,31H,13-14,17-20H2,1H3,(H,40,41)(H,45,46)/t26-,31-/m0/s1
InChIKeyQZEZHYDYFWTMSW-HVNZXBJASA-N
MW715.21 g/mol
LogP5.44
Rot. Bonds9

About 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid

4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid (PubChem CID 137385246) has the molecular formula C36H32ClFN6O5S and a molecular weight of 715.21 g/mol. Its IUPAC name is 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid
PubChem CID137385246
Molecular FormulaC36H32ClFN6O5S
Molecular Weight715.21 g/mol
Exact Mass714.18
IUPAC Name4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(Cc4ccc(-c5ccc(C(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C36H32ClFN6O5S/c1-49-35(47)30-29(40-32(33-39-12-15-50-33)41-31(30)27-11-10-25(38)16-28(27)37)20-42-13-14-44-26(18-42)19-43(36(44)48)17-21-2-4-22(5-3-21)23-6-8-24(9-7-23)34(45)46/h2-12,15-16,26,31H,13-14,17-20H2,1H3,(H,40,41)(H,45,46)/t26-,31-/m0/s1
InChIKeyQZEZHYDYFWTMSW-HVNZXBJASA-N
XLogP5.44
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.21
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid (CID 137385246) is 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(Cc4ccc(-c5ccc(C(=O)O)cc5)cc4)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-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]methyl]phenyl]benzoic acid?
The InChIKey is QZEZHYDYFWTMSW-HVNZXBJASA-N. The full InChI is InChI=1S/C36H32ClFN6O5S/c1-49-35(47)30-29(40-32(33-39-12-15-50-33)41-31(30)27-11-10-25(38)16-28(27)37)20-42-13-14-44-26(18-42)19-43(36(44)48)17-21-2-4-22(5-3-21)23-6-8-24(9-7-23)34(45)46/h2-12,15-16,26,31H,13-14,17-20H2,1H3,(H,40,41)(H,45,46)/t26-,31-/m0/s1.
What are the key properties of 4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid?
4-[4-[[(8aS)-7-[[(4R)-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]methyl]phenyl]benzoic acid has a molecular weight of 715.21 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 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-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]methyl]phenyl]benzoic acid is sourced from PubChem (CID 137385246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).