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

C31H35F2N5O5S — CID 163394287

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

3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 163394287) has the molecular formula C31H35F2N5O5S and a molecular weight of 627.71 g/mol. Its IUPAC name is 3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 163394287
• Molecular Formula: C31H35F2N5O5S
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.23
• IUPAC Name: 3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(CC4CC(C(=O)O)C4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C31H35F2N5O5S/c1-3-43-29(41)24-23(35-26(27-34-8-10-44-27)36-25(24)21-5-4-6-22(32)17(21)2)16-37-9-7-31(33)20(14-37)15-38(30(31)42)13-18-11-19(12-18)28(39)40/h4-6,8,10,18-20,25H,3,7,9,11-16H2,1-2H3,(H,35,36)(H,39,40)/t18?,19?,20-,25-,31+/m0/s1
• InChIKey: SWLWVMWBGGWVCW-UVZMKIHBSA-N
• XLogP: 3.48
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid (CID 163394287) is 3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid is CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(CC4CC(C(=O)O)C4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

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

The InChIKey is SWLWVMWBGGWVCW-UVZMKIHBSA-N. The full InChI is InChI=1S/C31H35F2N5O5S/c1-3-43-29(41)24-23(35-26(27-34-8-10-44-27)36-25(24)21-5-4-6-22(32)17(21)2)16-37-9-7-31(33)20(14-37)15-38(30(31)42)13-18-11-19(12-18)28(39)40/h4-6,8,10,18-20,25H,3,7,9,11-16H2,1-2H3,(H,35,36)(H,39,40)/t18?,19?,20-,25-,31+/m0/s1.

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

3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 627.71 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 163394287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).