ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid

C96H107F4N21O17S4 — CID 159892695

About ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid

ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 159892695) has the molecular formula C96H107F4N21O17S4 and a molecular weight of 2031.30 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 159892695
• Molecular Formula: C96H107F4N21O17S4
• Molecular Weight: 2031.30 g/mol
• Exact Mass: 2029.70
• IUPAC Name: ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid
• SMILES: CCC[C@H](NC(=O)N1CC(C(=O)NC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CC(C(=O)O)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CC(C(=O)OCC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.C[C@H]1CCc2c(cnn2-c2ccc(F)cc2)N1C(=O)NCc1ccnc(S(C)(=O)=O)c1
• InChI: InChI=1S/C26H30FN5O5S.C25H29FN6O4S.C24H26FN5O5S.C21H22FN5O3S/c1-4-6-21(17-11-12-28-24(14-17)38(3,35)36)30-26(34)31-16-18(25(33)37-5-2)13-22-23(31)15-29-32(22)20-9-7-19(27)8-10-20;1-4-5-20(16-10-11-28-23(13-16)37(3,35)36)30-25(34)31-15-17(24(33)27-2)12-21-22(31)14-29-32(21)19-8-6-18(26)7-9-19;1-3-4-19(15-9-10-26-22(12-15)36(2,34)35)28-24(33)29-14-16(23(31)32)11-20-21(29)13-27-30(20)18-7-5-17(25)6-8-18;1-14-3-8-18-19(13-25-27(18)17-6-4-16(22)5-7-17)26(14)21(28)24-12-15-9-10-23-20(11-15)31(2,29)30/h7-12,14-15,18,21H,4-6,13,16H2,1-3H3,(H,30,34);6-11,13-14,17,20H,4-5,12,15H2,1-3H3,(H,27,33)(H,30,34);5-10,12-13,16,19H,3-4,11,14H2,1-2H3,(H,28,33)(H,31,32);4-7,9-11,13-14H,3,8,12H2,1-2H3,(H,24,28)/t18?,21-;17?,20-;16?,19-;14-/m0000/s1
• InChIKey: NUYMTLBYVHMROG-KQSDWGBJSA-N
• XLogP: 12.37
• TPSA: 481.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2031.30
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid?

The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid (CID 159892695) is ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid.

What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid?

The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid is CCC[C@H](NC(=O)N1CC(C(=O)NC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CC(C(=O)O)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CC(C(=O)OCC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.C[C@H]1CCc2c(cnn2-c2ccc(F)cc2)N1C(=O)NCc1ccnc(S(C)(=O)=O)c1.

What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid?

The InChIKey is NUYMTLBYVHMROG-KQSDWGBJSA-N. The full InChI is InChI=1S/C26H30FN5O5S.C25H29FN6O4S.C24H26FN5O5S.C21H22FN5O3S/c1-4-6-21(17-11-12-28-24(14-17)38(3,35)36)30-26(34)31-16-18(25(33)37-5-2)13-22-23(31)15-29-32(22)20-9-7-19(27)8-10-20;1-4-5-20(16-10-11-28-23(13-16)37(3,35)36)30-25(34)31-15-17(24(33)27-2)12-21-22(31)14-29-32(21)19-8-6-18(26)7-9-19;1-3-4-19(15-9-10-26-22(12-15)36(2,34)35)28-24(33)29-14-16(23(31)32)11-20-21(29)13-27-30(20)18-7-5-17(25)6-8-18;1-14-3-8-18-19(13-25-27(18)17-6-4-16(22)5-7-17)26(14)21(28)24-12-15-9-10-23-20(11-15)31(2,29)30/h7-12,14-15,18,21H,4-6,13,16H2,1-3H3,(H,30,34);6-11,13-14,17,20H,4-5,12,15H2,1-3H3,(H,27,33)(H,30,34);5-10,12-13,16,19H,3-4,11,14H2,1-2H3,(H,28,33)(H,31,32);4-7,9-11,13-14H,3,8,12H2,1-2H3,(H,24,28)/t18?,21-;17?,20-;16?,19-;14-/m0000/s1.

What are the key properties of ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid?

ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 2031.30 g/mol, XLogP of 12.37, 26 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate;1-(4-fluorophenyl)-6-N-methyl-4-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide;(5S)-1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 159892695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).