methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C40H39ClF3N7O6S — CID 137385802

About methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137385802) has the molecular formula C40H39ClF3N7O6S and a molecular weight of 838.31 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 137385802
• Molecular Formula: C40H39ClF3N7O6S
• Molecular Weight: 838.31 g/mol
• Exact Mass: 837.23
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC(C)(C)NC(=O)c1ccc(Oc2cc(F)cc(N3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(F)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)c2)c(F)c1
• InChI: InChI=1S/C40H39ClF3N7O6S/c1-40(2,21-55-3)48-36(52)22-5-8-32(30(44)13-22)57-27-15-24(43)14-25(17-27)51-19-26-18-49(10-11-50(26)39(51)54)20-31-33(38(53)56-4)34(28-7-6-23(42)16-29(28)41)47-35(46-31)37-45-9-12-58-37/h5-9,12-17,26,34H,10-11,18-21H2,1-4H3,(H,46,47)(H,48,52)/t26-,34-/m0/s1
• InChIKey: XYZKJWCVERXTOS-JKFCTSDTSA-N
• XLogP: 6.31
• TPSA: 137.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.31
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137385802) is methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COCC(C)(C)NC(=O)c1ccc(Oc2cc(F)cc(N3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(F)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)c2)c(F)c1.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is XYZKJWCVERXTOS-JKFCTSDTSA-N. The full InChI is InChI=1S/C40H39ClF3N7O6S/c1-40(2,21-55-3)48-36(52)22-5-8-32(30(44)13-22)57-27-15-24(43)14-25(17-27)51-19-26-18-49(10-11-50(26)39(51)54)20-31-33(38(53)56-4)34(28-7-6-23(42)16-29(28)41)47-35(46-31)37-45-9-12-58-37/h5-9,12-17,26,34H,10-11,18-21H2,1-4H3,(H,46,47)(H,48,52)/t26-,34-/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 838.31 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[3-fluoro-5-[2-fluoro-4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137385802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).