4-[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]-5-fluorophenyl]-3-fluorobenzoic acid

C35H28ClF3N6O5S — CID 137385290

IUPAC4-[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]-5-fluorophenyl]-3-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4cc(F)cc(-c5ccc(C(=O)O)cc5F)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H28ClF3N6O5S/c1-50-34(48)29-28(41-31(32-40-6-9-51-32)42-30(29)25-5-3-20(37)14-26(25)36)17-43-7-8-44-23(15-43)16-45(35(44)49)22-11-19(10-21(38)13-22)24-4-2-18(33(46)47)12-27(24)39/h2-6,9-14,23,30H,7-8,15-17H2,1H3,(H,41,42)(H,46,47)/t23-,30-/m0/s1
InChIKeyHOGJTNFCTGILOZ-JHOBJCJYSA-N
MW737.16 g/mol
LogP5.72
Rot. Bonds8

About 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid

4-[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]-5-fluorophenyl]-3-fluorobenzoic acid (PubChem CID 137385290) has the molecular formula C35H28ClF3N6O5S and a molecular weight of 737.16 g/mol. Its IUPAC name is 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[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]-5-fluorophenyl]-3-fluorobenzoic acid
PubChem CID137385290
Molecular FormulaC35H28ClF3N6O5S
Molecular Weight737.16 g/mol
Exact Mass736.15
IUPAC Name4-[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]-5-fluorophenyl]-3-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4cc(F)cc(-c5ccc(C(=O)O)cc5F)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H28ClF3N6O5S/c1-50-34(48)29-28(41-31(32-40-6-9-51-32)42-30(29)25-5-3-20(37)14-26(25)36)17-43-7-8-44-23(15-43)16-45(35(44)49)22-11-19(10-21(38)13-22)24-4-2-18(33(46)47)12-27(24)39/h2-6,9-14,23,30H,7-8,15-17H2,1H3,(H,41,42)(H,46,47)/t23-,30-/m0/s1
InChIKeyHOGJTNFCTGILOZ-JHOBJCJYSA-N
XLogP5.72
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.16
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid (CID 137385290) is 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4cc(F)cc(-c5ccc(C(=O)O)cc5F)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid?
The InChIKey is HOGJTNFCTGILOZ-JHOBJCJYSA-N. The full InChI is InChI=1S/C35H28ClF3N6O5S/c1-50-34(48)29-28(41-31(32-40-6-9-51-32)42-30(29)25-5-3-20(37)14-26(25)36)17-43-7-8-44-23(15-43)16-45(35(44)49)22-11-19(10-21(38)13-22)24-4-2-18(33(46)47)12-27(24)39/h2-6,9-14,23,30H,7-8,15-17H2,1H3,(H,41,42)(H,46,47)/t23-,30-/m0/s1.
What are the key properties of 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid?
4-[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]-5-fluorophenyl]-3-fluorobenzoic acid has a molecular weight of 737.16 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-5-fluorophenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 137385290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).