5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid

C28H30ClFN6O6S2 — CID 146591018

About 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid

5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid (PubChem CID 146591018) has the molecular formula C28H30ClFN6O6S2 and a molecular weight of 665.17 g/mol. Its IUPAC name is 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid
• PubChem CID: 146591018
• Molecular Formula: C28H30ClFN6O6S2
• Molecular Weight: 665.17 g/mol
• Exact Mass: 664.13
• IUPAC Name: 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid
• SMILES: COC(=O)C1=C(C2CCN(S(=O)(=O)c3cnn(CCCCC(=O)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C28H30ClFN6O6S2/c1-42-28(39)23-24(33-26(27-31-9-13-43-27)34-25(23)20-6-5-18(30)14-21(20)29)17-7-11-36(12-8-17)44(40,41)19-15-32-35(16-19)10-3-2-4-22(37)38/h5-6,9,13-17,25H,2-4,7-8,10-12H2,1H3,(H,33,34)(H,37,38)
• InChIKey: VXOSZDFICBVZHH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 156.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.17
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid?

The IUPAC name of 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid (CID 146591018) is 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid.

What is the SMILES notation for 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid?

The canonical SMILES for 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid is COC(=O)C1=C(C2CCN(S(=O)(=O)c3cnn(CCCCC(=O)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid?

The InChIKey is VXOSZDFICBVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O6S2/c1-42-28(39)23-24(33-26(27-31-9-13-43-27)34-25(23)20-6-5-18(30)14-21(20)29)17-7-11-36(12-8-17)44(40,41)19-15-32-35(16-19)10-3-2-4-22(37)38/h5-6,9,13-17,25H,2-4,7-8,10-12H2,1H3,(H,33,34)(H,37,38).

What are the key properties of 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid?

5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid has a molecular weight of 665.17 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 146591018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).