3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid

C29H32F3N5O4S — CID 163211504

About 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid

3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 163211504) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 163211504
• Molecular Formula: C29H32F3N5O4S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.21
• IUPAC Name: 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C3C2CCN3C2CC(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C29H32F3N5O4S/c1-3-41-28(40)22-20(34-25(26-33-8-10-42-26)35-23(22)18-5-4-6-19(30)15(18)2)13-36-14-29(31,32)24-21(36)7-9-37(24)17-11-16(12-17)27(38)39/h4-6,8,10,16-17,21,23-24H,3,7,9,11-14H2,1-2H3,(H,34,35)(H,38,39)/t16?,17?,21?,23-,24?/m0/s1
• InChIKey: XWOHWUJEYSZPHV-FWGHBQLASA-N
• XLogP: 3.76
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid (CID 163211504) is 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid is CCOC(=O)C1=C(CN2CC(F)(F)C3C2CCN3C2CC(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is XWOHWUJEYSZPHV-FWGHBQLASA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-3-41-28(40)22-20(34-25(26-33-8-10-42-26)35-23(22)18-5-4-6-19(30)15(18)2)13-36-14-29(31,32)24-21(36)7-9-37(24)17-11-16(12-17)27(38)39/h4-6,8,10,16-17,21,23-24H,3,7,9,11-14H2,1-2H3,(H,34,35)(H,38,39)/t16?,17?,21?,23-,24?/m0/s1.

What are the key properties of 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid?

3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 603.67 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 163211504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).