2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid

C26H25ClF2N4O5S — CID 135243790

About 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid

2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid (PubChem CID 135243790) has the molecular formula C26H25ClF2N4O5S and a molecular weight of 579.03 g/mol. Its IUPAC name is 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid
• PubChem CID: 135243790
• Molecular Formula: C26H25ClF2N4O5S
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.12
• IUPAC Name: 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid
• SMILES: CCOC(=O)C1=C(CN2C3COCC34C(CC(=O)O)CC24)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C26H25ClF2N4O5S/c1-2-38-25(36)19-15(9-33-16-7-12(8-18(34)35)26(16)11-37-10-17(26)33)31-23(24-30-5-6-39-24)32-22(19)13-3-4-14(28)21(29)20(13)27/h3-6,12,16-17,22H,2,7-11H2,1H3,(H,31,32)(H,34,35)/t12?,16?,17?,22-,26?/m0/s1
• InChIKey: JCYBZXCFNAFDDY-WCICDHPQSA-N
• XLogP: 3.55
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid?

The IUPAC name of 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid (CID 135243790) is 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid?

The canonical SMILES for 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid is CCOC(=O)C1=C(CN2C3COCC34C(CC(=O)O)CC24)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid?

The InChIKey is JCYBZXCFNAFDDY-WCICDHPQSA-N. The full InChI is InChI=1S/C26H25ClF2N4O5S/c1-2-38-25(36)19-15(9-33-16-7-12(8-18(34)35)26(16)11-37-10-17(26)33)31-23(24-30-5-6-39-24)32-22(19)13-3-4-14(28)21(29)20(13)27/h3-6,12,16-17,22H,2,7-11H2,1H3,(H,31,32)(H,34,35)/t12?,16?,17?,22-,26?/m0/s1.

What are the key properties of 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid?

2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid has a molecular weight of 579.03 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid is sourced from PubChem (CID 135243790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).