3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid

C57H52Cl2F6N10O8S — CID 157363572

About 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid

3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid (PubChem CID 157363572) has the molecular formula C57H52Cl2F6N10O8S and a molecular weight of 1222.07 g/mol. Its IUPAC name is 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 157363572
• Molecular Formula: C57H52Cl2F6N10O8S
• Molecular Weight: 1222.07 g/mol
• Exact Mass: 1220.30
• IUPAC Name: 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CCc3nn(CC(C)(C)C(=O)O)cc3C2)NC(c2ncc(F)cc2F)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCc3nn(C4CC(C(=O)O)C4)cc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C30H28ClF4N5O4.C27H24ClF2N5O4S/c1-4-44-28(41)21-24(14-5-8-20-15(9-14)12-40(39-20)13-30(2,3)29(42)43)37-27(26-19(34)10-16(32)11-36-26)38-25(21)17-6-7-18(33)23(35)22(17)31;1-39-27(38)19-22(12-2-5-18-14(8-12)11-35(34-18)15-9-13(10-15)26(36)37)32-24(25-31-6-7-40-25)33-23(19)16-3-4-17(29)21(30)20(16)28/h6-7,10-12,14,25H,4-5,8-9,13H2,1-3H3,(H,37,38)(H,42,43);3-4,6-7,11-13,15,23H,2,5,8-10H2,1H3,(H,32,33)(H,36,37)
• InChIKey: BIXMKYIQQABWIV-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 237.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.07
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid (CID 157363572) is 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid is CCOC(=O)C1=C(C2CCc3nn(CC(C)(C)C(=O)O)cc3C2)NC(c2ncc(F)cc2F)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCc3nn(C4CC(C(=O)O)C4)cc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid?

The InChIKey is BIXMKYIQQABWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF4N5O4.C27H24ClF2N5O4S/c1-4-44-28(41)21-24(14-5-8-20-15(9-14)12-40(39-20)13-30(2,3)29(42)43)37-27(26-19(34)10-16(32)11-36-26)38-25(21)17-6-7-18(33)23(35)22(17)31;1-39-27(38)19-22(12-2-5-18-14(8-12)11-35(34-18)15-9-13(10-15)26(36)37)32-24(25-31-6-7-40-25)33-23(19)16-3-4-17(29)21(30)20(16)28/h6-7,10-12,14,25H,4-5,8-9,13H2,1-3H3,(H,37,38)(H,42,43);3-4,6-7,11-13,15,23H,2,5,8-10H2,1H3,(H,32,33)(H,36,37).

What are the key properties of 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid?

3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid has a molecular weight of 1222.07 g/mol, XLogP of 9.94, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 157363572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).