3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid

C34H36ClFN6O5S — CID 138583141

IUPAC3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CC(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H36ClFN6O5S/c1-4-47-31(43)27-26(38-29(30-37-11-14-48-30)39-28(27)24-10-7-21(36)15-25(24)35)19-40-12-13-41-23(17-40)18-42(33(41)46)22-8-5-20(6-9-22)16-34(2,3)32(44)45/h5-11,14-15,23,28H,4,12-13,16-19H2,1-3H3,(H,38,39)(H,44,45)/t23-,28-/m0/s1
InChIKeyYQIHULCBEHEIIB-FIPFOOKPSA-N
MW695.22 g/mol
LogP5.12
Rot. Bonds10

About 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid

3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 138583141) has the molecular formula C34H36ClFN6O5S and a molecular weight of 695.22 g/mol. Its IUPAC name is 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid
PubChem CID138583141
Molecular FormulaC34H36ClFN6O5S
Molecular Weight695.22 g/mol
Exact Mass694.21
IUPAC Name3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CC(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H36ClFN6O5S/c1-4-47-31(43)27-26(38-29(30-37-11-14-48-30)39-28(27)24-10-7-21(36)15-25(24)35)19-40-12-13-41-23(17-40)18-42(33(41)46)22-8-5-20(6-9-22)16-34(2,3)32(44)45/h5-11,14-15,23,28H,4,12-13,16-19H2,1-3H3,(H,38,39)(H,44,45)/t23-,28-/m0/s1
InChIKeyYQIHULCBEHEIIB-FIPFOOKPSA-N
XLogP5.12
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.22
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[4-[7-[[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]phenyl]-2,2-dimethylpropanoic acid
CID 155089925
3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 160861596
4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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-fluorophenoxy]-3-fluorobenzoic acid
CID 166779449
3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]propanoic acid
CID 138582458
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]benzoic acid;sulfuric acid
CID 175756202
methyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138583103
3-[4-[7-[[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]phenyl]-2-methylpropanoic acid
CID 155089774
5-[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]phenyl]-2,2-dimethyl-5-oxopentanoic acid
CID 159491648
2-[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]phenyl]acetic acid;3-[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]phenyl]propanoic acid
CID 159566699
2-[4-[(8aS)-7-[[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]propanoic acid
CID 155097802
methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 162157619
methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138583247

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid (CID 138583141) is 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid is CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CC(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is YQIHULCBEHEIIB-FIPFOOKPSA-N. The full InChI is InChI=1S/C34H36ClFN6O5S/c1-4-47-31(43)27-26(38-29(30-37-11-14-48-30)39-28(27)24-10-7-21(36)15-25(24)35)19-40-12-13-41-23(17-40)18-42(33(41)46)22-8-5-20(6-9-22)16-34(2,3)32(44)45/h5-11,14-15,23,28H,4,12-13,16-19H2,1-3H3,(H,38,39)(H,44,45)/t23-,28-/m0/s1.
What are the key properties of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 695.22 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 138583141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).