3-[3-[(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]prop-1-ynyl]benzoic acid

C32H28ClFN6O5S — CID 137385250

IUPAC3-[3-[(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]prop-1-ynyl]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4cccc(C(=O)O)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C32H28ClFN6O5S/c1-45-31(43)26-25(36-28(29-35-9-13-46-29)37-27(26)23-8-7-21(34)15-24(23)33)18-38-11-12-40-22(16-38)17-39(32(40)44)10-3-5-19-4-2-6-20(14-19)30(41)42/h2,4,6-9,13-15,22,27H,10-12,16-18H2,1H3,(H,36,37)(H,41,42)/t22-,27-/m0/s1
InChIKeyIGGKUKXZADSQTK-CUNXSJBXSA-N
MW663.13 g/mol
LogP3.63
Rot. Bonds7

About 3-[3-[(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]prop-1-ynyl]benzoic acid

3-[3-[(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]prop-1-ynyl]benzoic acid (PubChem CID 137385250) has the molecular formula C32H28ClFN6O5S and a molecular weight of 663.13 g/mol. Its IUPAC name is 3-[3-[(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]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(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]prop-1-ynyl]benzoic acid
PubChem CID137385250
Molecular FormulaC32H28ClFN6O5S
Molecular Weight663.13 g/mol
Exact Mass662.15
IUPAC Name3-[3-[(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]prop-1-ynyl]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4cccc(C(=O)O)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C32H28ClFN6O5S/c1-45-31(43)26-25(36-28(29-35-9-13-46-29)37-27(26)23-8-7-21(34)15-24(23)33)18-38-11-12-40-22(16-38)17-39(32(40)44)10-3-5-19-4-2-6-20(14-19)30(41)42/h2,4,6-9,13-15,22,27H,10-12,16-18H2,1H3,(H,36,37)(H,41,42)/t22-,27-/m0/s1
InChIKeyIGGKUKXZADSQTK-CUNXSJBXSA-N
XLogP3.63
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.13
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[3-[(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]prop-1-ynyl]benzoic acid with MolForge

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Related Compounds

US11142527, Example 140
CID 137371613
US11142527, Example 4
CID 137385244
US11142527, Example 10
CID 137385246
US11142527, Example 136
CID 137385258
US11142527, Example 48
CID 137385267
US11142527, Example 45
CID 137385272
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 137
CID 137385346

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(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]prop-1-ynyl]benzoic acid?
The IUPAC name of 3-[3-[(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]prop-1-ynyl]benzoic acid (CID 137385250) is 3-[3-[(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]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 3-[3-[(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]prop-1-ynyl]benzoic acid?
The canonical SMILES for 3-[3-[(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]prop-1-ynyl]benzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4cccc(C(=O)O)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[3-[(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]prop-1-ynyl]benzoic acid?
The InChIKey is IGGKUKXZADSQTK-CUNXSJBXSA-N. The full InChI is InChI=1S/C32H28ClFN6O5S/c1-45-31(43)26-25(36-28(29-35-9-13-46-29)37-27(26)23-8-7-21(34)15-24(23)33)18-38-11-12-40-22(16-38)17-39(32(40)44)10-3-5-19-4-2-6-20(14-19)30(41)42/h2,4,6-9,13-15,22,27H,10-12,16-18H2,1H3,(H,36,37)(H,41,42)/t22-,27-/m0/s1.
What are the key properties of 3-[3-[(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]prop-1-ynyl]benzoic acid?
3-[3-[(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]prop-1-ynyl]benzoic acid has a molecular weight of 663.13 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(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]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 137385250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).