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

C32H32BrFN6O5S — CID 138582458

IUPAC3-[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
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C32H32BrFN6O5S/c1-2-45-31(43)27-25(36-29(30-35-11-14-46-30)37-28(27)23-9-6-20(34)15-24(23)33)18-38-12-13-39-22(16-38)17-40(32(39)44)21-7-3-19(4-8-21)5-10-26(41)42/h3-4,6-9,11,14-15,22,28H,2,5,10,12-13,16-18H2,1H3,(H,36,37)(H,41,42)/t22-,28-/m0/s1
InChIKeyJTIFOWLWQKJXIQ-DWACAAAGSA-N
MW711.61 g/mol
LogP4.60
Rot. Bonds10

About 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

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 (PubChem CID 138582458) has the molecular formula C32H32BrFN6O5S and a molecular weight of 711.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID138582458
Molecular FormulaC32H32BrFN6O5S
Molecular Weight711.61 g/mol
Exact Mass710.13
IUPAC Name3-[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
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C32H32BrFN6O5S/c1-2-45-31(43)27-25(36-29(30-35-11-14-46-30)37-28(27)23-9-6-20(34)15-24(23)33)18-38-12-13-39-22(16-38)17-40(32(39)44)21-7-3-19(4-8-21)5-10-26(41)42/h3-4,6-9,11,14-15,22,28H,2,5,10,12-13,16-18H2,1H3,(H,36,37)(H,41,42)/t22-,28-/m0/s1
InChIKeyJTIFOWLWQKJXIQ-DWACAAAGSA-N
XLogP4.60
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(E)-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]prop-2-enoic acid
CID 138583161
(E)-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]but-2-enoic acid
CID 138583156
ethyl (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-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]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 162234284
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
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
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-[(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
ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 160957858
3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
CID 138583119
(E)-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]-2-methylprop-2-enoic acid;(E)-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]but-2-enoic acid;(E)-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]-2-methylprop-2-enoic acid
CID 157218330
3-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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 138583172
3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid
CID 164838933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.
What is the InChIKey of 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?
The InChIKey is JTIFOWLWQKJXIQ-DWACAAAGSA-N. The full InChI is InChI=1S/C32H32BrFN6O5S/c1-2-45-31(43)27-25(36-29(30-35-11-14-46-30)37-28(27)23-9-6-20(34)15-24(23)33)18-38-12-13-39-22(16-38)17-40(32(39)44)21-7-3-19(4-8-21)5-10-26(41)42/h3-4,6-9,11,14-15,22,28H,2,5,10,12-13,16-18H2,1H3,(H,36,37)(H,41,42)/t22-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 711.61 g/mol, XLogP of 4.60, 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-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 is sourced from PubChem (CID 138582458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).