(8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid

C26H28ClFN6O5S — CID 137382796

About (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid

(8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid (PubChem CID 137382796) has the molecular formula C26H28ClFN6O5S and a molecular weight of 591.07 g/mol. Its IUPAC name is (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid
• PubChem CID: 137382796
• Molecular Formula: C26H28ClFN6O5S
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.15
• IUPAC Name: (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(CN(C4CC4)C3O)[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H28ClFN6O5S/c1-39-25(37)19-17(11-32-7-8-33-18(21(32)24(35)36)12-34(26(33)38)14-3-4-14)30-22(23-29-6-9-40-23)31-20(19)15-5-2-13(28)10-16(15)27/h2,5-6,9-10,14,18,20-21,26,38H,3-4,7-8,11-12H2,1H3,(H,30,31)(H,35,36)/t18?,20-,21-,26?/m0/s1
• InChIKey: CKOAIFBTHYVOLV-UGWRYHMVSA-N
• XLogP: 1.65
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid?

The IUPAC name of (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid (CID 137382796) is (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid.

What is the SMILES notation for (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid?

The canonical SMILES for (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid is COC(=O)C1=C(CN2CCN3C(CN(C4CC4)C3O)[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid?

The InChIKey is CKOAIFBTHYVOLV-UGWRYHMVSA-N. The full InChI is InChI=1S/C26H28ClFN6O5S/c1-39-25(37)19-17(11-32-7-8-33-18(21(32)24(35)36)12-34(26(33)38)14-3-4-14)30-22(23-29-6-9-40-23)31-20(19)15-5-2-13(28)10-16(15)27/h2,5-6,9-10,14,18,20-21,26,38H,3-4,7-8,11-12H2,1H3,(H,30,31)(H,35,36)/t18?,20-,21-,26?/m0/s1.

What are the key properties of (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid?

(8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid has a molecular weight of 591.07 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 137382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).