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-fluorophenoxy]-3-fluorobenzoic acid

C35H28ClF3N6O6S — CID 137385582

IUPAC4-[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-fluorophenoxy]-3-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H28ClF3N6O6S/c1-50-34(48)29-26(41-31(32-40-8-11-52-32)42-30(29)22-5-3-19(37)13-23(22)36)17-43-9-10-44-20(15-43)16-45(35(44)49)27-6-4-21(14-24(27)38)51-28-7-2-18(33(46)47)12-25(28)39/h2-8,11-14,20,30H,9-10,15-17H2,1H3,(H,41,42)(H,46,47)/t20-,30-/m0/s1
InChIKeyXSPVNYOVXKBKEU-WRGVRERRSA-N
MW753.16 g/mol
LogP5.85
Rot. Bonds9

About 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-fluorophenoxy]-3-fluorobenzoic acid

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-fluorophenoxy]-3-fluorobenzoic acid (PubChem CID 137385582) has the molecular formula C35H28ClF3N6O6S and a molecular weight of 753.16 g/mol. Its IUPAC name is 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-fluorophenoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[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-fluorophenoxy]-3-fluorobenzoic acid
PubChem CID137385582
Molecular FormulaC35H28ClF3N6O6S
Molecular Weight753.16 g/mol
Exact Mass752.14
IUPAC Name4-[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-fluorophenoxy]-3-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H28ClF3N6O6S/c1-50-34(48)29-26(41-31(32-40-8-11-52-32)42-30(29)22-5-3-19(37)13-23(22)36)17-43-9-10-44-20(15-43)16-45(35(44)49)27-6-4-21(14-24(27)38)51-28-7-2-18(33(46)47)12-25(28)39/h2-8,11-14,20,30H,9-10,15-17H2,1H3,(H,41,42)(H,46,47)/t20-,30-/m0/s1
InChIKeyXSPVNYOVXKBKEU-WRGVRERRSA-N
XLogP5.85
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.16
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-fluorophenoxy]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-fluorophenoxy]-3-fluorobenzoic acid?
The IUPAC name of 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-fluorophenoxy]-3-fluorobenzoic acid (CID 137385582) is 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-fluorophenoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 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-fluorophenoxy]-3-fluorobenzoic acid?
The canonical SMILES for 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-fluorophenoxy]-3-fluorobenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)O)cc5F)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 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-fluorophenoxy]-3-fluorobenzoic acid?
The InChIKey is XSPVNYOVXKBKEU-WRGVRERRSA-N. The full InChI is InChI=1S/C35H28ClF3N6O6S/c1-50-34(48)29-26(41-31(32-40-8-11-52-32)42-30(29)22-5-3-19(37)13-23(22)36)17-43-9-10-44-20(15-43)16-45(35(44)49)27-6-4-21(14-24(27)38)51-28-7-2-18(33(46)47)12-25(28)39/h2-8,11-14,20,30H,9-10,15-17H2,1H3,(H,41,42)(H,46,47)/t20-,30-/m0/s1.
What are the key properties of 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-fluorophenoxy]-3-fluorobenzoic acid?
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-fluorophenoxy]-3-fluorobenzoic acid has a molecular weight of 753.16 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-fluorophenoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 137385582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).