5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one

C106H110BBrF9N15O18 — CID 160842394

About 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one

5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 160842394) has the molecular formula C106H110BBrF9N15O18 and a molecular weight of 2143.83 g/mol. Its IUPAC name is 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 160842394
• Molecular Formula: C106H110BBrF9N15O18
• Molecular Weight: 2143.83 g/mol
• Exact Mass: 2141.73
• IUPAC Name: 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1cc(F)c(-c2c(C)cc(C)nc2OC)cc1F.CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1F.CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1cc(F)c(Br)cc1F.COc1nc(C)cc(C)c1-c1cc(F)c(-c2c(C(N)=O)cnn2[C@H]2CCOC2)cc1F.COc1nc(C)cc(C)c1-c1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1F
• InChI: InChI=1S/C24H25F2N3O4.C22H27BF2N2O5.C22H22F2N4O3.C22H21FN4O3.C16H15BrF2N2O3/c1-5-33-24(30)18-11-27-29(15-6-7-32-12-15)22(18)17-10-19(25)16(9-20(17)26)21-13(2)8-14(3)28-23(21)31-4;1-6-30-20(28)15-11-26-27(13-7-8-29-12-13)19(15)14-9-18(25)16(10-17(14)24)23-31-21(2,3)22(4,5)32-23;1-11-6-12(2)27-22(30-3)19(11)14-7-18(24)15(8-17(14)23)20-16(21(25)29)9-26-28(20)13-4-5-31-10-13;1-11-6-12(2)25-22(29-3)19(11)14-8-18-15(7-17(14)23)20-16(21(28)26-18)9-24-27(20)13-4-5-30-10-13;1-2-24-16(22)11-7-20-21(9-3-4-23-8-9)15(11)10-5-14(19)12(17)6-13(10)18/h8-11,15H,5-7,12H2,1-4H3;9-11,13H,6-8,12H2,1-5H3;6-9,13H,4-5,10H2,1-3H3,(H2,25,29);6-9,13H,4-5,10H2,1-3H3,(H,26,28);5-7,9H,2-4,8H2,1H3/t15-;3*13-;9-/m00000/s1
• InChIKey: SIEVBWXLSKKZSQ-LVEMSPBJSA-N
• XLogP: 18.89
• TPSA: 374.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.83
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (CID 160842394) is 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1cc(F)c(-c2c(C)cc(C)nc2OC)cc1F.CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1F.CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1cc(F)c(Br)cc1F.COc1nc(C)cc(C)c1-c1cc(F)c(-c2c(C(N)=O)cnn2[C@H]2CCOC2)cc1F.COc1nc(C)cc(C)c1-c1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1F.

What is the InChIKey of 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is SIEVBWXLSKKZSQ-LVEMSPBJSA-N. The full InChI is InChI=1S/C24H25F2N3O4.C22H27BF2N2O5.C22H22F2N4O3.C22H21FN4O3.C16H15BrF2N2O3/c1-5-33-24(30)18-11-27-29(15-6-7-32-12-15)22(18)17-10-19(25)16(9-20(17)26)21-13(2)8-14(3)28-23(21)31-4;1-6-30-20(28)15-11-26-27(13-7-8-29-12-13)19(15)14-9-18(25)16(10-17(14)24)23-31-21(2,3)22(4,5)32-23;1-11-6-12(2)27-22(30-3)19(11)14-7-18(24)15(8-17(14)23)20-16(21(25)29)9-26-28(20)13-4-5-31-10-13;1-11-6-12(2)25-22(29-3)19(11)14-8-18-15(7-17(14)23)20-16(21(28)26-18)9-24-27(20)13-4-5-30-10-13;1-2-24-16(22)11-7-20-21(9-3-4-23-8-9)15(11)10-5-14(19)12(17)6-13(10)18/h8-11,15H,5-7,12H2,1-4H3;9-11,13H,6-8,12H2,1-5H3;6-9,13H,4-5,10H2,1-3H3,(H2,25,29);6-9,13H,4-5,10H2,1-3H3,(H,26,28);5-7,9H,2-4,8H2,1H3/t15-;3*13-;9-/m00000/s1.

What are the key properties of 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?

5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 2143.83 g/mol, XLogP of 18.89, 23 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxamide;ethyl 5-(4-bromo-2,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;8-fluoro-7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 160842394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).