3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid

C84H84Cl3F6N15O12S3 — CID 160735466

About 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid

3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid (PubChem CID 160735466) has the molecular formula C84H84Cl3F6N15O12S3 and a molecular weight of 1812.24 g/mol. Its IUPAC name is 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 160735466
• Molecular Formula: C84H84Cl3F6N15O12S3
• Molecular Weight: 1812.24 g/mol
• Exact Mass: 1809.46
• IUPAC Name: 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(C2CCC(c3cn(CCC(=O)O)nc3C)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCC(c3cnn(CC(=O)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCC(c3cnn(CCC(=O)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C29H30ClF2N5O4S.C28H28ClF2N5O4S.C27H26ClF2N5O4S/c1-3-41-29(40)22-25(17-6-4-16(5-7-17)19-14-37(36-15(19)2)12-10-21(38)39)34-27(28-33-11-13-42-28)35-26(22)18-8-9-20(31)24(32)23(18)30;1-2-40-28(39)21-24(16-5-3-15(4-6-16)17-13-33-36(14-17)11-9-20(37)38)34-26(27-32-10-12-41-27)35-25(21)18-7-8-19(30)23(31)22(18)29;1-2-39-27(38)20-23(15-5-3-14(4-6-15)16-11-32-35(12-16)13-19(36)37)33-25(26-31-9-10-40-26)34-24(20)17-7-8-18(29)22(30)21(17)28/h8-9,11,13-14,16-17,26H,3-7,10,12H2,1-2H3,(H,34,35)(H,38,39);7-8,10,12-16,25H,2-6,9,11H2,1H3,(H,34,35)(H,37,38);7-12,14-15,24H,2-6,13H2,1H3,(H,33,34)(H,36,37)
• InChIKey: RUWRUTPVZRNNTM-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 356.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.24
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid (CID 160735466) is 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid is CCOC(=O)C1=C(C2CCC(c3cn(CCC(=O)O)nc3C)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCC(c3cnn(CC(=O)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCC(c3cnn(CCC(=O)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid?

The InChIKey is RUWRUTPVZRNNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O4S.C28H28ClF2N5O4S.C27H26ClF2N5O4S/c1-3-41-29(40)22-25(17-6-4-16(5-7-17)19-14-37(36-15(19)2)12-10-21(38)39)34-27(28-33-11-13-42-28)35-26(22)18-8-9-20(31)24(32)23(18)30;1-2-40-28(39)21-24(16-5-3-15(4-6-16)17-13-33-36(14-17)11-9-20(37)38)34-26(27-32-10-12-41-27)35-25(21)18-7-8-19(30)23(31)22(18)29;1-2-39-27(38)20-23(15-5-3-14(4-6-15)16-11-32-35(12-16)13-19(36)37)33-25(26-31-9-10-40-26)34-24(20)17-7-8-18(29)22(30)21(17)28/h8-9,11,13-14,16-17,26H,3-7,10,12H2,1-2H3,(H,34,35)(H,38,39);7-8,10,12-16,25H,2-6,9,11H2,1H3,(H,34,35)(H,37,38);7-12,14-15,24H,2-6,13H2,1H3,(H,33,34)(H,36,37).

What are the key properties of 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid?

3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid has a molecular weight of 1812.24 g/mol, XLogP of 16.80, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 160735466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).