2-[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]-2-methylpropanoic acid

C38H34ClF3N6O6S — CID 137385575

IUPAC2-[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]-2-methylpropanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C38H34ClF3N6O6S/c1-38(2,36(50)51)20-4-9-30(27(42)14-20)54-23-6-8-29(26(41)16-23)48-18-22-17-46(11-12-47(22)37(48)52)19-28-31(35(49)53-3)32(24-7-5-21(40)15-25(24)39)45-33(44-28)34-43-10-13-55-34/h4-10,13-16,22,32H,11-12,17-19H2,1-3H3,(H,44,45)(H,50,51)/t22-,32-/m0/s1
InChIKeyYUCODGGIFFMSMK-ICACTRECSA-N
MW795.24 g/mol
LogP6.51
Rot. Bonds10

About 2-[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]-2-methylpropanoic acid

2-[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]-2-methylpropanoic acid (PubChem CID 137385575) has the molecular formula C38H34ClF3N6O6S and a molecular weight of 795.24 g/mol. Its IUPAC name is 2-[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]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[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]-2-methylpropanoic acid
PubChem CID137385575
Molecular FormulaC38H34ClF3N6O6S
Molecular Weight795.24 g/mol
Exact Mass794.19
IUPAC Name2-[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]-2-methylpropanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C38H34ClF3N6O6S/c1-38(2,36(50)51)20-4-9-30(27(42)14-20)54-23-6-8-29(26(41)16-23)48-18-22-17-46(11-12-47(22)37(48)52)19-28-31(35(49)53-3)32(24-7-5-21(40)15-25(24)39)45-33(44-28)34-43-10-13-55-34/h4-10,13-16,22,32H,11-12,17-19H2,1-3H3,(H,44,45)(H,50,51)/t22-,32-/m0/s1
InChIKeyYUCODGGIFFMSMK-ICACTRECSA-N
XLogP6.51
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.24
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[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]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-2-methylpropanoic acid?
The IUPAC name of 2-[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]-2-methylpropanoic acid (CID 137385575) is 2-[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]-2-methylpropanoic acid.
What is the SMILES notation for 2-[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]-2-methylpropanoic acid?
The canonical SMILES for 2-[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]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 2-[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]-2-methylpropanoic acid?
The InChIKey is YUCODGGIFFMSMK-ICACTRECSA-N. The full InChI is InChI=1S/C38H34ClF3N6O6S/c1-38(2,36(50)51)20-4-9-30(27(42)14-20)54-23-6-8-29(26(41)16-23)48-18-22-17-46(11-12-47(22)37(48)52)19-28-31(35(49)53-3)32(24-7-5-21(40)15-25(24)39)45-33(44-28)34-43-10-13-55-34/h4-10,13-16,22,32H,11-12,17-19H2,1-3H3,(H,44,45)(H,50,51)/t22-,32-/m0/s1.
What are the key properties of 2-[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]-2-methylpropanoic acid?
2-[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]-2-methylpropanoic acid has a molecular weight of 795.24 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-2-methylpropanoic acid is sourced from PubChem (CID 137385575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).