4-[3-[(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]-5-fluorophenyl]benzoic acid

C35H29ClF2N6O5S — CID 137385280

IUPAC4-[3-[(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]-5-fluorophenyl]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4cc(F)cc(-c5ccc(C(=O)O)cc5)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H29ClF2N6O5S/c1-49-34(47)29-28(40-31(32-39-8-11-50-32)41-30(29)26-7-6-22(37)15-27(26)36)18-42-9-10-43-25(16-42)17-44(35(43)48)24-13-21(12-23(38)14-24)19-2-4-20(5-3-19)33(45)46/h2-8,11-15,25,30H,9-10,16-18H2,1H3,(H,40,41)(H,45,46)/t25-,30-/m0/s1
InChIKeyLPASOYRIVFPLTE-QCDSWUKFSA-N
MW719.17 g/mol
LogP5.58
Rot. Bonds8

About 4-[3-[(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]-5-fluorophenyl]benzoic acid

4-[3-[(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]-5-fluorophenyl]benzoic acid (PubChem CID 137385280) has the molecular formula C35H29ClF2N6O5S and a molecular weight of 719.17 g/mol. Its IUPAC name is 4-[3-[(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]-5-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(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]-5-fluorophenyl]benzoic acid
PubChem CID137385280
Molecular FormulaC35H29ClF2N6O5S
Molecular Weight719.17 g/mol
Exact Mass718.16
IUPAC Name4-[3-[(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]-5-fluorophenyl]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4cc(F)cc(-c5ccc(C(=O)O)cc5)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H29ClF2N6O5S/c1-49-34(47)29-28(40-31(32-39-8-11-50-32)41-30(29)26-7-6-22(37)15-27(26)36)18-42-9-10-43-25(16-42)17-44(35(43)48)24-13-21(12-23(38)14-24)19-2-4-20(5-3-19)33(45)46/h2-8,11-15,25,30H,9-10,16-18H2,1H3,(H,40,41)(H,45,46)/t25-,30-/m0/s1
InChIKeyLPASOYRIVFPLTE-QCDSWUKFSA-N
XLogP5.58
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.17
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(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]-5-fluorophenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11142527, Example 26
CID 137385580
US11142527, Example 4
CID 137385244
US11142527, Example 10
CID 137385246
US11142527, Example 2
CID 137385250
US11142527, Example 136
CID 137385258
US11142527, Example 6
CID 137385264
US11142527, Example 114
CID 137385277
US11142527, Example 116
CID 137385283
US11142527, Example 113
CID 137385286
US11142527, Example 118
CID 137385290
US11142527, Example 20
CID 137385336
US11142527, Example 137
CID 137385346

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(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]-5-fluorophenyl]benzoic acid?
The IUPAC name of 4-[3-[(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]-5-fluorophenyl]benzoic acid (CID 137385280) is 4-[3-[(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]-5-fluorophenyl]benzoic acid.
What is the SMILES notation for 4-[3-[(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]-5-fluorophenyl]benzoic acid?
The canonical SMILES for 4-[3-[(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]-5-fluorophenyl]benzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4cc(F)cc(-c5ccc(C(=O)O)cc5)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 4-[3-[(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]-5-fluorophenyl]benzoic acid?
The InChIKey is LPASOYRIVFPLTE-QCDSWUKFSA-N. The full InChI is InChI=1S/C35H29ClF2N6O5S/c1-49-34(47)29-28(40-31(32-39-8-11-50-32)41-30(29)26-7-6-22(37)15-27(26)36)18-42-9-10-43-25(16-42)17-44(35(43)48)24-13-21(12-23(38)14-24)19-2-4-20(5-3-19)33(45)46/h2-8,11-15,25,30H,9-10,16-18H2,1H3,(H,40,41)(H,45,46)/t25-,30-/m0/s1.
What are the key properties of 4-[3-[(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]-5-fluorophenyl]benzoic acid?
4-[3-[(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]-5-fluorophenyl]benzoic acid has a molecular weight of 719.17 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(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]-5-fluorophenyl]benzoic acid is sourced from PubChem (CID 137385280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).