4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid

C32H26ClF2N7O5S2 — CID 137385346

IUPAC4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(C(=O)O)c(F)c5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C32H26ClF2N7O5S2/c1-47-30(45)25-23(37-27(28-36-6-9-48-28)39-26(25)19-5-3-17(34)11-21(19)33)14-40-7-8-41-18(12-40)13-42(32(41)46)31-38-24(15-49-31)16-2-4-20(29(43)44)22(35)10-16/h2-6,9-11,15,18,26H,7-8,12-14H2,1H3,(H,37,39)(H,43,44)/t18-,26-/m0/s1
InChIKeyMVBGEVXESWGLKA-QYBDOPJKSA-N
MW726.19 g/mol
LogP5.04
Rot. Bonds8

About 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid

4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid (PubChem CID 137385346) has the molecular formula C32H26ClF2N7O5S2 and a molecular weight of 726.19 g/mol. Its IUPAC name is 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid
PubChem CID137385346
Molecular FormulaC32H26ClF2N7O5S2
Molecular Weight726.19 g/mol
Exact Mass725.11
IUPAC Name4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(C(=O)O)c(F)c5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C32H26ClF2N7O5S2/c1-47-30(45)25-23(37-27(28-36-6-9-48-28)39-26(25)19-5-3-17(34)11-21(19)33)14-40-7-8-41-18(12-40)13-42(32(41)46)31-38-24(15-49-31)16-2-4-20(29(43)44)22(35)10-16/h2-6,9-11,15,18,26H,7-8,12-14H2,1H3,(H,37,39)(H,43,44)/t18-,26-/m0/s1
InChIKeyMVBGEVXESWGLKA-QYBDOPJKSA-N
XLogP5.04
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.19
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid (CID 137385346) is 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(C(=O)O)c(F)c5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid?
The InChIKey is MVBGEVXESWGLKA-QYBDOPJKSA-N. The full InChI is InChI=1S/C32H26ClF2N7O5S2/c1-47-30(45)25-23(37-27(28-36-6-9-48-28)39-26(25)19-5-3-17(34)11-21(19)33)14-40-7-8-41-18(12-40)13-42(32(41)46)31-38-24(15-49-31)16-2-4-20(29(43)44)22(35)10-16/h2-6,9-11,15,18,26H,7-8,12-14H2,1H3,(H,37,39)(H,43,44)/t18-,26-/m0/s1.
What are the key properties of 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid?
4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid has a molecular weight of 726.19 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(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]-1,3-thiazol-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 137385346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).