1-[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]cyclobutane-1-carboxylic acid

C33H32ClFN6O5S — CID 137385377

IUPAC1-[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]cyclobutane-1-carboxylic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C5(C(=O)O)CCC5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C33H32ClFN6O5S/c1-46-30(42)26-25(37-28(29-36-11-14-47-29)38-27(26)23-8-5-20(35)15-24(23)34)18-39-12-13-40-22(16-39)17-41(32(40)45)21-6-3-19(4-7-21)33(31(43)44)9-2-10-33/h3-8,11,14-15,22,27H,2,9-10,12-13,16-18H2,1H3,(H,37,38)(H,43,44)/t22-,27-/m0/s1
InChIKeyJJMOUBJMMCXWIY-CUNXSJBXSA-N
MW679.17 g/mol
LogP4.59
Rot. Bonds8

About 1-[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]cyclobutane-1-carboxylic acid

1-[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]cyclobutane-1-carboxylic acid (PubChem CID 137385377) has the molecular formula C33H32ClFN6O5S and a molecular weight of 679.17 g/mol. Its IUPAC name is 1-[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]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[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]cyclobutane-1-carboxylic acid
PubChem CID137385377
Molecular FormulaC33H32ClFN6O5S
Molecular Weight679.17 g/mol
Exact Mass678.18
IUPAC Name1-[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]cyclobutane-1-carboxylic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C5(C(=O)O)CCC5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C33H32ClFN6O5S/c1-46-30(42)26-25(37-28(29-36-11-14-47-29)38-27(26)23-8-5-20(35)15-24(23)34)18-39-12-13-40-22(16-39)17-41(32(40)45)21-6-3-19(4-7-21)33(31(43)44)9-2-10-33/h3-8,11,14-15,22,27H,2,9-10,12-13,16-18H2,1H3,(H,37,38)(H,43,44)/t22-,27-/m0/s1
InChIKeyJJMOUBJMMCXWIY-CUNXSJBXSA-N
XLogP4.59
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.17
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[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]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

US11142527, Example 26
CID 137385580
US11142527, Example 140
CID 137371613
US11142527, Example 4
CID 137385244
US11142527, Example 10
CID 137385246
US11142527, Example 2
CID 137385250
US11142527, Example 114
CID 137385277
US11142527, Example 117
CID 137385280
US11142527, Example 116
CID 137385283
US11142527, Example 113
CID 137385286
US11142527, Example 118
CID 137385290
US11142527, Example 20
CID 137385336
US11142527, Example 35
CID 137385357

Frequently Asked Questions

What is the IUPAC name of 1-[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]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[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]cyclobutane-1-carboxylic acid (CID 137385377) is 1-[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]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[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]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[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]cyclobutane-1-carboxylic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C5(C(=O)O)CCC5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 1-[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]cyclobutane-1-carboxylic acid?
The InChIKey is JJMOUBJMMCXWIY-CUNXSJBXSA-N. The full InChI is InChI=1S/C33H32ClFN6O5S/c1-46-30(42)26-25(37-28(29-36-11-14-47-29)38-27(26)23-8-5-20(35)15-24(23)34)18-39-12-13-40-22(16-39)17-41(32(40)45)21-6-3-19(4-7-21)33(31(43)44)9-2-10-33/h3-8,11,14-15,22,27H,2,9-10,12-13,16-18H2,1H3,(H,37,38)(H,43,44)/t22-,27-/m0/s1.
What are the key properties of 1-[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]cyclobutane-1-carboxylic acid?
1-[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]cyclobutane-1-carboxylic acid has a molecular weight of 679.17 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 137385377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).