4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid

C33H33F2N5O5S — CID 163394292

About 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid

4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid (PubChem CID 163394292) has the molecular formula C33H33F2N5O5S and a molecular weight of 649.72 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid
• PubChem CID: 163394292
• Molecular Formula: C33H33F2N5O5S
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.22
• IUPAC Name: 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid
• SMILES: CCOC(=O)C1=C(CN2CC[C@@H]3C(=O)N(c4ccc(C(=O)O)c(C)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C
• InChI: InChI=1S/C33H33F2N5O5S/c1-4-45-33(44)26-25(37-29(30-36-10-12-46-30)38-28(26)22-7-8-24(34)27(35)18(22)3)16-39-11-9-23-19(14-39)15-40(31(23)41)20-5-6-21(32(42)43)17(2)13-20/h5-8,10,12-13,19,23,28H,4,9,11,14-16H2,1-3H3,(H,37,38)(H,42,43)/t19-,23-,28-/m0/s1
• InChIKey: OANLTCUXFNCXDD-AMAALNMCSA-N
• XLogP: 4.63
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid?

The IUPAC name of 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid (CID 163394292) is 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid.

What is the SMILES notation for 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid?

The canonical SMILES for 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid is CCOC(=O)C1=C(CN2CC[C@@H]3C(=O)N(c4ccc(C(=O)O)c(C)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C.

What is the InChIKey of 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid?

The InChIKey is OANLTCUXFNCXDD-AMAALNMCSA-N. The full InChI is InChI=1S/C33H33F2N5O5S/c1-4-45-33(44)26-25(37-29(30-36-10-12-46-30)38-28(26)22-7-8-24(34)27(35)18(22)3)16-39-11-9-23-19(14-39)15-40(31(23)41)20-5-6-21(32(42)43)17(2)13-20/h5-8,10,12-13,19,23,28H,4,9,11,14-16H2,1-3H3,(H,37,38)(H,42,43)/t19-,23-,28-/m0/s1.

What are the key properties of 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid?

4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid has a molecular weight of 649.72 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-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]-2-methylbenzoic acid is sourced from PubChem (CID 163394292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).