3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid

C37H32ClF3N6O6S — CID 137385425

IUPAC3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(CCC(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C37H32ClF3N6O6S/c1-52-36(50)32-28(43-34(35-42-10-13-54-35)44-33(32)24-6-4-21(39)15-25(24)38)19-45-11-12-46-22(17-45)18-47(37(46)51)29-7-5-23(16-26(29)40)53-30-8-2-20(14-27(30)41)3-9-31(48)49/h2,4-8,10,13-16,22,33H,3,9,11-12,17-19H2,1H3,(H,43,44)(H,48,49)/t22-,33-/m0/s1
InChIKeyGKURUPUTACJCIM-KATKFWMUSA-N
MW781.21 g/mol
LogP6.17
Rot. Bonds11

About 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid

3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid (PubChem CID 137385425) has the molecular formula C37H32ClF3N6O6S and a molecular weight of 781.21 g/mol. Its IUPAC name is 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid
PubChem CID137385425
Molecular FormulaC37H32ClF3N6O6S
Molecular Weight781.21 g/mol
Exact Mass780.17
IUPAC Name3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(CCC(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C37H32ClF3N6O6S/c1-52-36(50)32-28(43-34(35-42-10-13-54-35)44-33(32)24-6-4-21(39)15-25(24)38)19-45-11-12-46-22(17-45)18-47(37(46)51)29-7-5-23(16-26(29)40)53-30-8-2-20(14-27(30)41)3-9-31(48)49/h2,4-8,10,13-16,22,33H,3,9,11-12,17-19H2,1H3,(H,43,44)(H,48,49)/t22-,33-/m0/s1
InChIKeyGKURUPUTACJCIM-KATKFWMUSA-N
XLogP6.17
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.21
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid (CID 137385425) is 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(CCC(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid?
The InChIKey is GKURUPUTACJCIM-KATKFWMUSA-N. The full InChI is InChI=1S/C37H32ClF3N6O6S/c1-52-36(50)32-28(43-34(35-42-10-13-54-35)44-33(32)24-6-4-21(39)15-25(24)38)19-45-11-12-46-22(17-45)18-47(37(46)51)29-7-5-23(16-26(29)40)53-30-8-2-20(14-27(30)41)3-9-31(48)49/h2,4-8,10,13-16,22,33H,3,9,11-12,17-19H2,1H3,(H,43,44)(H,48,49)/t22-,33-/m0/s1.
What are the key properties of 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid?
3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid has a molecular weight of 781.21 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-3-fluorophenoxy]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 137385425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).