6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid

C31H31FN6O5S — CID 163394395

About 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid

6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid (PubChem CID 163394395) has the molecular formula C31H31FN6O5S and a molecular weight of 618.69 g/mol. Its IUPAC name is 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid
• PubChem CID: 163394395
• Molecular Formula: C31H31FN6O5S
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.21
• IUPAC Name: 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CC[C@@H]3C(=O)N(c4ccc(C(=O)O)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C31H31FN6O5S/c1-3-43-31(42)25-23(35-27(28-33-10-12-44-28)36-26(25)20-5-4-6-22(32)17(20)2)16-37-11-9-21-19(14-37)15-38(29(21)39)24-8-7-18(13-34-24)30(40)41/h4-8,10,12-13,19,21,26H,3,9,11,14-16H2,1-2H3,(H,35,36)(H,40,41)/t19-,21-,26-/m0/s1
• InChIKey: PUSVKXVHMILEQA-ZVOVDXHFSA-N
• XLogP: 3.58
• TPSA: 137.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid (CID 163394395) is 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid is CCOC(=O)C1=C(CN2CC[C@@H]3C(=O)N(c4ccc(C(=O)O)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid?

The InChIKey is PUSVKXVHMILEQA-ZVOVDXHFSA-N. The full InChI is InChI=1S/C31H31FN6O5S/c1-3-43-31(42)25-23(35-27(28-33-10-12-44-28)36-26(25)20-5-4-6-22(32)17(20)2)16-37-11-9-21-19(14-37)15-38(29(21)39)24-8-7-18(13-34-24)30(40)41/h4-8,10,12-13,19,21,26H,3,9,11,14-16H2,1-2H3,(H,35,36)(H,40,41)/t19-,21-,26-/m0/s1.

What are the key properties of 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid?

6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 618.69 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163394395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).