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]phenoxy]benzoic acid

C35H30ClFN6O6S — CID 137385264

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]phenoxy]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H30ClFN6O6S/c1-48-34(46)29-28(39-31(32-38-12-15-50-32)40-30(29)26-11-4-21(37)16-27(26)36)19-41-13-14-42-23(17-41)18-43(35(42)47)22-5-9-25(10-6-22)49-24-7-2-20(3-8-24)33(44)45/h2-12,15-16,23,30H,13-14,17-19H2,1H3,(H,39,40)(H,44,45)/t23-,30-/m0/s1
InChIKeyKHZOSRHCNFYGAB-JHOBJCJYSA-N
MW717.18 g/mol
LogP5.57
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]phenoxy]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]phenoxy]benzoic acid (PubChem CID 137385264) has the molecular formula C35H30ClFN6O6S and a molecular weight of 717.18 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]phenoxy]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]phenoxy]benzoic acid
PubChem CID137385264
Molecular FormulaC35H30ClFN6O6S
Molecular Weight717.18 g/mol
Exact Mass716.16
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]phenoxy]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H30ClFN6O6S/c1-48-34(46)29-28(39-31(32-38-12-15-50-32)40-30(29)26-11-4-21(37)16-27(26)36)19-41-13-14-42-23(17-41)18-43(35(42)47)22-5-9-25(10-6-22)49-24-7-2-20(3-8-24)33(44)45/h2-12,15-16,23,30H,13-14,17-19H2,1H3,(H,39,40)(H,44,45)/t23-,30-/m0/s1
InChIKeyKHZOSRHCNFYGAB-JHOBJCJYSA-N
XLogP5.57
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.18
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]phenoxy]benzoic acid with MolForge

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Related Compounds

US11142527, Example 74
CID 137385247
US11142527, Example 7
CID 137385266
US11142527, Example 57
CID 137385268
US11142527, Example 45
CID 137385272
US11142527, Example 60
CID 137385274
US11142527, Example 114
CID 137385277
US11142527, Example 117
CID 137385280
US11142527, Example 116
CID 137385283
US11142527, Example 113
CID 137385286
US11142527, Example 118
CID 137385290
US11142527, Example 23
CID 137385343
US11142527, Example 16
CID 137385353

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]phenoxy]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]phenoxy]benzoic acid (CID 137385264) 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]phenoxy]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]phenoxy]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]phenoxy]benzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(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]phenoxy]benzoic acid?
The InChIKey is KHZOSRHCNFYGAB-JHOBJCJYSA-N. The full InChI is InChI=1S/C35H30ClFN6O6S/c1-48-34(46)29-28(39-31(32-38-12-15-50-32)40-30(29)26-11-4-21(37)16-27(26)36)19-41-13-14-42-23(17-41)18-43(35(42)47)22-5-9-25(10-6-22)49-24-7-2-20(3-8-24)33(44)45/h2-12,15-16,23,30H,13-14,17-19H2,1H3,(H,39,40)(H,44,45)/t23-,30-/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]phenoxy]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]phenoxy]benzoic acid has a molecular weight of 717.18 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]phenoxy]benzoic acid is sourced from PubChem (CID 137385264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).