3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid

C34H31ClFN7O5S2 — CID 137371613

IUPAC3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5cccc(CCC(=O)O)c5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H31ClFN7O5S2/c1-48-32(46)28-25(38-30(31-37-9-12-49-31)40-29(28)23-7-6-21(36)14-24(23)35)17-41-10-11-42-22(15-41)16-43(34(42)47)33-39-26(18-50-33)20-4-2-3-19(13-20)5-8-27(44)45/h2-4,6-7,9,12-14,18,22,29H,5,8,10-11,15-17H2,1H3,(H,38,40)(H,44,45)/t22-,29-/m0/s1
InChIKeyCNIBXKNEZHVWJE-ZTOMLWHTSA-N
MW736.25 g/mol
LogP5.22
Rot. Bonds10

About 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid

3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid (PubChem CID 137371613) has the molecular formula C34H31ClFN7O5S2 and a molecular weight of 736.25 g/mol. Its IUPAC name is 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid
PubChem CID137371613
Molecular FormulaC34H31ClFN7O5S2
Molecular Weight736.25 g/mol
Exact Mass735.15
IUPAC Name3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5cccc(CCC(=O)O)c5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H31ClFN7O5S2/c1-48-32(46)28-25(38-30(31-37-9-12-49-31)40-29(28)23-7-6-21(36)14-24(23)35)17-41-10-11-42-22(15-41)16-43(34(42)47)33-39-26(18-50-33)20-4-2-3-19(13-20)5-8-27(44)45/h2-4,6-7,9,12-14,18,22,29H,5,8,10-11,15-17H2,1H3,(H,38,40)(H,44,45)/t22-,29-/m0/s1
InChIKeyCNIBXKNEZHVWJE-ZTOMLWHTSA-N
XLogP5.22
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.25
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic 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 10
CID 137385246
US11142527, Example 2
CID 137385250
US11142527, Example 136
CID 137385258
US11142527, Example 48
CID 137385267
US11142527, Example 137
CID 137385346
US11142527, Example 139
CID 137385348
US11142527, Example 138
CID 137385349
US11142527, Example 15
CID 137385366
US11142527, Example 134
CID 137385374
US11142527, Example 122
CID 137385376
US11142527, Example 28
CID 137385377
US11142527, Example 30
CID 137385380

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid (CID 137371613) is 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5cccc(CCC(=O)O)c5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid?
The InChIKey is CNIBXKNEZHVWJE-ZTOMLWHTSA-N. The full InChI is InChI=1S/C34H31ClFN7O5S2/c1-48-32(46)28-25(38-30(31-37-9-12-49-31)40-29(28)23-7-6-21(36)14-24(23)35)17-41-10-11-42-22(15-41)16-43(34(42)47)33-39-26(18-50-33)20-4-2-3-19(13-20)5-8-27(44)45/h2-4,6-7,9,12-14,18,22,29H,5,8,10-11,15-17H2,1H3,(H,38,40)(H,44,45)/t22-,29-/m0/s1.
What are the key properties of 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid?
3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid has a molecular weight of 736.25 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(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]-1,3-thiazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 137371613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).