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

C26H30FN5O4S — CID 167108202

About ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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 167108202) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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: 167108202
• Molecular Formula: C26H30FN5O4S
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.20
• IUPAC Name: ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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@@]3(C)C(=O)NC[C@@]3(O)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C26H30FN5O4S/c1-4-36-23(33)19-18(12-32-10-8-25(3)24(34)29-13-26(25,35)14-32)30-21(22-28-9-11-37-22)31-20(19)16-6-5-7-17(27)15(16)2/h5-7,9,11,20,35H,4,8,10,12-14H2,1-3H3,(H,29,34)(H,30,31)/t20-,25-,26+/m0/s1
• InChIKey: WNGSUSPHVUHLHI-YMSRPXOMSA-N
• XLogP: 2.07
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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 167108202) is ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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@@]3(C)C(=O)NC[C@@]3(O)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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 WNGSUSPHVUHLHI-YMSRPXOMSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-4-36-23(33)19-18(12-32-10-8-25(3)24(34)29-13-26(25,35)14-32)30-21(22-28-9-11-37-22)31-20(19)16-6-5-7-17(27)15(16)2/h5-7,9,11,20,35H,4,8,10,12-14H2,1-3H3,(H,29,34)(H,30,31)/t20-,25-,26+/m0/s1.

What are the key properties of ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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 527.62 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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 167108202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).