3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid

C27H29ClF3N5O4S — CID 175215742

About 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid

3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid (PubChem CID 175215742) has the molecular formula C27H29ClF3N5O4S and a molecular weight of 612.07 g/mol. Its IUPAC name is 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid
• PubChem CID: 175215742
• Molecular Formula: C27H29ClF3N5O4S
• Molecular Weight: 612.07 g/mol
• Exact Mass: 611.16
• IUPAC Name: 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C3C2CCN3CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
• InChI: InChI=1S/C27H29ClF3N5O4S/c1-3-40-26(39)19-17(12-36-13-27(30,31)22-18(36)7-9-35(22)11-14(2)25(37)38)33-23(24-32-8-10-41-24)34-21(19)15-5-4-6-16(29)20(15)28/h4-6,8,10,14,18,21-22H,3,7,9,11-13H2,1-2H3,(H,33,34)(H,37,38)/t14?,18?,21-,22?/m0/s1
• InChIKey: YKASJPFAPMLJLZ-FUEIWENTSA-N
• XLogP: 3.96
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.07
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid?

The IUPAC name of 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid (CID 175215742) is 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid.

What is the SMILES notation for 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid?

The canonical SMILES for 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)C3C2CCN3CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.

What is the InChIKey of 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid?

The InChIKey is YKASJPFAPMLJLZ-FUEIWENTSA-N. The full InChI is InChI=1S/C27H29ClF3N5O4S/c1-3-40-26(39)19-17(12-36-13-27(30,31)22-18(36)7-9-35(22)11-14(2)25(37)38)33-23(24-32-8-10-41-24)34-21(19)15-5-4-6-16(29)20(15)28/h4-6,8,10,14,18,21-22H,3,7,9,11-13H2,1-2H3,(H,33,34)(H,37,38)/t14?,18?,21-,22?/m0/s1.

What are the key properties of 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid?

3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid has a molecular weight of 612.07 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2-methylpropanoic acid is sourced from PubChem (CID 175215742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).