(3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid

C29H32ClF4N5O6S — CID 175771982

About (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid

(3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid (PubChem CID 175771982) has the molecular formula C29H32ClF4N5O6S and a molecular weight of 690.12 g/mol. Its IUPAC name is (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid
• PubChem CID: 175771982
• Molecular Formula: C29H32ClF4N5O6S
• Molecular Weight: 690.12 g/mol
• Exact Mass: 689.17
• IUPAC Name: (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CON3C[C@H](OC)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C29H32ClF4N5O6S/c1-5-44-26(40)19-16(36-24(25-35-8-9-46-25)37-22(19)14-6-7-15(31)21(32)20(14)30)10-38-13-29(33,34)23-17(38)12-45-39(23)11-18(43-4)28(2,3)27(41)42/h6-9,17-18,22-23H,5,10-13H2,1-4H3,(H,36,37)(H,41,42)/t17-,18-,22-,23+/m0/s1
• InChIKey: NZBGKDCFHAYYMX-HTUUBCJYSA-N
• XLogP: 4.04
• TPSA: 125.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.12
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid?

The IUPAC name of (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid (CID 175771982) is (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid.

What is the SMILES notation for (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid?

The canonical SMILES for (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CON3C[C@H](OC)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1Cl.

What is the InChIKey of (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid?

The InChIKey is NZBGKDCFHAYYMX-HTUUBCJYSA-N. The full InChI is InChI=1S/C29H32ClF4N5O6S/c1-5-44-26(40)19-16(36-24(25-35-8-9-46-25)37-22(19)14-6-7-15(31)21(32)20(14)30)10-38-13-29(33,34)23-17(38)12-45-39(23)11-18(43-4)28(2,3)27(41)42/h6-9,17-18,22-23H,5,10-13H2,1-4H3,(H,36,37)(H,41,42)/t17-,18-,22-,23+/m0/s1.

What are the key properties of (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid?

(3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid has a molecular weight of 690.12 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 175771982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).