methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C32H31ClFN7O3S — CID 166779502

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCC(C#N)c1ccc(N2CC3CN(CC4=C(C(=O)OC)C(c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)cc1
InChIInChI=1S/C32H31ClFN7O3S/c1-3-19(15-35)20-4-7-22(8-5-20)41-17-23-16-39(11-12-40(23)32(41)43)18-26-27(31(42)44-2)28(24-9-6-21(34)14-25(24)33)38-29(37-26)30-36-10-13-45-30/h4-10,13-14,19,23,28H,3,11-12,16-18H2,1-2H3,(H,37,38)
InChIKeyLDFKVZGLMIRGEH-UHFFFAOYSA-N
MW648.16 g/mol
LogP5.10
Rot. Bonds8

About methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 166779502) has the molecular formula C32H31ClFN7O3S and a molecular weight of 648.16 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID166779502
Molecular FormulaC32H31ClFN7O3S
Molecular Weight648.16 g/mol
Exact Mass647.19
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCC(C#N)c1ccc(N2CC3CN(CC4=C(C(=O)OC)C(c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)cc1
InChIInChI=1S/C32H31ClFN7O3S/c1-3-19(15-35)20-4-7-22(8-5-20)41-17-23-16-39(11-12-40(23)32(41)43)18-26-27(31(42)44-2)28(24-9-6-21(34)14-25(24)33)38-29(37-26)30-36-10-13-45-30/h4-10,13-14,19,23,28H,3,11-12,16-18H2,1-2H3,(H,37,38)
InChIKeyLDFKVZGLMIRGEH-UHFFFAOYSA-N
XLogP5.10
TPSA114.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.16
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

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
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
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
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
3-[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]benzoic acid
CID 123211512
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
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
2-[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]-1,3-thiazole-5-carboxylic acid
CID 155089943
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
methyl (4R)-6-[[(8aS)-3-oxo-2-[3-(2-oxopropoxy)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 158148454
6-[(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]-1H-benzimidazole-2-carboxylic acid
CID 138582436
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-fluorophenyl]benzoic acid
CID 137385286

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 166779502) is methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCC(C#N)c1ccc(N2CC3CN(CC4=C(C(=O)OC)C(c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)cc1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is LDFKVZGLMIRGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN7O3S/c1-3-19(15-35)20-4-7-22(8-5-20)41-17-23-16-39(11-12-40(23)32(41)43)18-26-27(31(42)44-2)28(24-9-6-21(34)14-25(24)33)38-29(37-26)30-36-10-13-45-30/h4-10,13-14,19,23,28H,3,11-12,16-18H2,1-2H3,(H,37,38).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 648.16 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-(1-cyanopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 166779502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).