3-[[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]-3-pyridinyl]oxy]benzoic acid

C34H29ClFN7O6S — CID 137385353

IUPAC3-[[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]-3-pyridinyl]oxy]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cccc(C(=O)O)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H29ClFN7O6S/c1-48-33(46)28-26(39-30(31-37-9-12-50-31)40-29(28)24-7-5-20(36)14-25(24)35)18-41-10-11-42-21(16-41)17-43(34(42)47)27-8-6-23(15-38-27)49-22-4-2-3-19(13-22)32(44)45/h2-9,12-15,21,29H,10-11,16-18H2,1H3,(H,39,40)(H,44,45)/t21-,29-/m0/s1
InChIKeyDQYGUYHODDXYNK-LGGPFLRQSA-N
MW718.17 g/mol
LogP4.97
Rot. Bonds9

About 3-[[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]-3-pyridinyl]oxy]benzoic acid

3-[[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]-3-pyridinyl]oxy]benzoic acid (PubChem CID 137385353) has the molecular formula C34H29ClFN7O6S and a molecular weight of 718.17 g/mol. Its IUPAC name is 3-[[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]-3-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[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]-3-pyridinyl]oxy]benzoic acid
PubChem CID137385353
Molecular FormulaC34H29ClFN7O6S
Molecular Weight718.17 g/mol
Exact Mass717.16
IUPAC Name3-[[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]-3-pyridinyl]oxy]benzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cccc(C(=O)O)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H29ClFN7O6S/c1-48-33(46)28-26(39-30(31-37-9-12-50-31)40-29(28)24-7-5-20(36)14-25(24)35)18-41-10-11-42-21(16-41)17-43(34(42)47)27-8-6-23(15-38-27)49-22-4-2-3-19(13-22)32(44)45/h2-9,12-15,21,29H,10-11,16-18H2,1H3,(H,39,40)(H,44,45)/t21-,29-/m0/s1
InChIKeyDQYGUYHODDXYNK-LGGPFLRQSA-N
XLogP4.97
TPSA149.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.17
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[[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]-3-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[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]-3-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-[[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]-3-pyridinyl]oxy]benzoic acid (CID 137385353) is 3-[[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]-3-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-[[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]-3-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-[[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]-3-pyridinyl]oxy]benzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cccc(C(=O)O)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[[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]-3-pyridinyl]oxy]benzoic acid?
The InChIKey is DQYGUYHODDXYNK-LGGPFLRQSA-N. The full InChI is InChI=1S/C34H29ClFN7O6S/c1-48-33(46)28-26(39-30(31-37-9-12-50-31)40-29(28)24-7-5-20(36)14-25(24)35)18-41-10-11-42-21(16-41)17-43(34(42)47)27-8-6-23(15-38-27)49-22-4-2-3-19(13-22)32(44)45/h2-9,12-15,21,29H,10-11,16-18H2,1H3,(H,39,40)(H,44,45)/t21-,29-/m0/s1.
What are the key properties of 3-[[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]-3-pyridinyl]oxy]benzoic acid?
3-[[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]-3-pyridinyl]oxy]benzoic acid has a molecular weight of 718.17 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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]-3-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 137385353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).