ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C28H34FN5O4S — CID 167108198

About ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167108198) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 167108198
• Molecular Formula: C28H34FN5O4S
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.23
• IUPAC Name: ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC[C@@H]3C(=O)N(C(C)C)C[C@]3(O)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C28H34FN5O4S/c1-5-38-27(36)22-21(13-33-11-9-19-26(35)34(16(2)3)15-28(19,37)14-33)31-24(25-30-10-12-39-25)32-23(22)18-7-6-8-20(29)17(18)4/h6-8,10,12,16,19,23,37H,5,9,11,13-15H2,1-4H3,(H,31,32)/t19-,23+,28-/m1/s1
• InChIKey: CHBYFCFSCTUTJZ-BUVJYCSZSA-N
• XLogP: 2.80
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167108198) is ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC[C@@H]3C(=O)N(C(C)C)C[C@]3(O)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is CHBYFCFSCTUTJZ-BUVJYCSZSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-5-38-27(36)22-21(13-33-11-9-19-26(35)34(16(2)3)15-28(19,37)14-33)31-24(25-30-10-12-39-25)32-23(22)18-7-6-8-20(29)17(18)4/h6-8,10,12,16,19,23,37H,5,9,11,13-15H2,1-4H3,(H,31,32)/t19-,23+,28-/m1/s1.

What are the key properties of ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167108198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).