4-[[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-benzimidazol-2-yl]methoxy]benzoic acid

C37H32ClFN8O6S — CID 137385593

IUPAC4-[[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-benzimidazol-2-yl]methoxy]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc5nc(COc6ccc(C(=O)O)cc6)[nH]c5c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C37H32ClFN8O6S/c1-52-36(50)31-29(43-33(34-40-10-13-54-34)44-32(31)25-8-4-21(39)14-26(25)38)18-45-11-12-46-23(16-45)17-47(37(46)51)22-5-9-27-28(15-22)42-30(41-27)19-53-24-6-2-20(3-7-24)35(48)49/h2-10,13-15,23,32H,11-12,16-19H2,1H3,(H,41,42)(H,43,44)(H,48,49)/t23-,32-/m0/s1
InChIKeyBTSJVCREZALICI-UDNBHOFDSA-N
MW771.23 g/mol
LogP5.23
Rot. Bonds10

About 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid

4-[[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-benzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 137385593) has the molecular formula C37H32ClFN8O6S and a molecular weight of 771.23 g/mol. Its IUPAC name is 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[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-benzimidazol-2-yl]methoxy]benzoic acid
PubChem CID137385593
Molecular FormulaC37H32ClFN8O6S
Molecular Weight771.23 g/mol
Exact Mass770.18
IUPAC Name4-[[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-benzimidazol-2-yl]methoxy]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc5nc(COc6ccc(C(=O)O)cc6)[nH]c5c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C37H32ClFN8O6S/c1-52-36(50)31-29(43-33(34-40-10-13-54-34)44-32(31)25-8-4-21(39)14-26(25)38)18-45-11-12-46-23(16-45)17-47(37(46)51)22-5-9-27-28(15-22)42-30(41-27)19-53-24-6-2-20(3-7-24)35(48)49/h2-10,13-15,23,32H,11-12,16-19H2,1H3,(H,41,42)(H,43,44)(H,48,49)/t23-,32-/m0/s1
InChIKeyBTSJVCREZALICI-UDNBHOFDSA-N
XLogP5.23
TPSA165.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.23
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid (CID 137385593) is 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc5nc(COc6ccc(C(=O)O)cc6)[nH]c5c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is BTSJVCREZALICI-UDNBHOFDSA-N. The full InChI is InChI=1S/C37H32ClFN8O6S/c1-52-36(50)31-29(43-33(34-40-10-13-54-34)44-32(31)25-8-4-21(39)14-26(25)38)18-45-11-12-46-23(16-45)17-47(37(46)51)22-5-9-27-28(15-22)42-30(41-27)19-53-24-6-2-20(3-7-24)35(48)49/h2-10,13-15,23,32H,11-12,16-19H2,1H3,(H,41,42)(H,43,44)(H,48,49)/t23-,32-/m0/s1.
What are the key properties of 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid?
4-[[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-benzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 771.23 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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-benzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 137385593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).