3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid

C34H28ClF2N7O6S — CID 166779552

IUPAC3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cc(F)cc(C(=O)O)c5)cn4)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C34H28ClF2N7O6S/c1-49-33(47)28-26(40-30(31-38-6-9-51-31)41-29(28)24-4-2-19(36)13-25(24)35)17-42-7-8-43-21(15-42)16-44(34(43)48)27-5-3-22(14-39-27)50-23-11-18(32(45)46)10-20(37)12-23/h2-6,9-14,21,29H,7-8,15-17H2,1H3,(H,40,41)(H,45,46)
InChIKeyRJVKQXKOPPUUON-UHFFFAOYSA-N
MW736.16 g/mol
LogP5.10
Rot. Bonds9

About 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid

3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid (PubChem CID 166779552) has the molecular formula C34H28ClF2N7O6S and a molecular weight of 736.16 g/mol. Its IUPAC name is 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid
PubChem CID166779552
Molecular FormulaC34H28ClF2N7O6S
Molecular Weight736.16 g/mol
Exact Mass735.15
IUPAC Name3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cc(F)cc(C(=O)O)c5)cn4)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C34H28ClF2N7O6S/c1-49-33(47)28-26(40-30(31-38-6-9-51-31)41-29(28)24-4-2-19(36)13-25(24)35)17-42-7-8-43-21(15-42)16-44(34(43)48)27-5-3-22(14-39-27)50-23-11-18(32(45)46)10-20(37)12-23/h2-6,9-14,21,29H,7-8,15-17H2,1H3,(H,40,41)(H,45,46)
InChIKeyRJVKQXKOPPUUON-UHFFFAOYSA-N
XLogP5.10
TPSA149.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.16
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid?
The IUPAC name of 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid (CID 166779552) is 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid?
The canonical SMILES for 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cc(F)cc(C(=O)O)c5)cn4)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid?
The InChIKey is RJVKQXKOPPUUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF2N7O6S/c1-49-33(47)28-26(40-30(31-38-6-9-51-31)41-29(28)24-4-2-19(36)13-25(24)35)17-42-7-8-43-21(15-42)16-44(34(43)48)27-5-3-22(14-39-27)50-23-11-18(32(45)46)10-20(37)12-23/h2-6,9-14,21,29H,7-8,15-17H2,1H3,(H,40,41)(H,45,46).
What are the key properties of 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid?
3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid has a molecular weight of 736.16 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[7-[[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-pyridinyl]oxy]-5-fluorobenzoic acid is sourced from PubChem (CID 166779552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).