azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride

C91H96Br4Cl2F4N28O17 — CID 159044842

About azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride

azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride (PubChem CID 159044842) has the molecular formula C91H96Br4Cl2F4N28O17 and a molecular weight of 2320.46 g/mol. Its IUPAC name is azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride
• PubChem CID: 159044842
• Molecular Formula: C91H96Br4Cl2F4N28O17
• Molecular Weight: 2320.46 g/mol
• Exact Mass: 2314.36
• IUPAC Name: azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride
• SMILES: CCOC(=O)c1cc(-c2cnc(C)nc2)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1.CCOC(=O)c1cc(-c2cnc(C)nc2)nn1CC(=O)O.CCOC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)nc1-c1cnc(C)nc1.Cc1ncc(-c2cc(C(=O)O)nn2CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.Cl.Cl.N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C24H24BrFN6O4.C23H23BrFN7O4.C21H19BrFN7O4.C13H14N4O4.C10H11BrFN3O.2ClH.H3N/c1-3-36-24(35)18-12-31(30-23(18)15-9-27-14(2)28-10-15)13-22(34)32-11-16(26)7-19(32)20(33)8-17-5-4-6-21(25)29-17;1-3-36-23(35)16-8-17(14-9-26-13(2)27-10-14)32(30-16)12-21(33)31-11-15(25)7-18(31)22(34)29-20-6-4-5-19(24)28-20;1-11-24-7-12(8-25-11)15-6-14(21(33)34)28-30(15)10-19(31)29-9-13(23)5-16(29)20(32)27-18-4-2-3-17(22)26-18;1-3-21-13(20)11-4-10(16-17(11)7-12(18)19)9-5-14-8(2)15-6-9;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;;;/h4-6,9-10,12,16,19H,3,7-8,11,13H2,1-2H3;4-6,8-10,15,18H,3,7,11-12H2,1-2H3,(H,28,29,34);2-4,6-8,13,16H,5,9-10H2,1H3,(H,33,34)(H,26,27,32);4-6H,3,7H2,1-2H3,(H,18,19);1-3,6-7,13H,4-5H2,(H,14,15,16);2*1H;1H3/t16-,19+;15-,18+;13-,16+;;6-,7+;;;/m111.1.../s1
• InChIKey: YXXOAYORJQTZLM-CFRHUBEBSA-N
• XLogP: 10.77
• TPSA: 591.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2320.46
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride?

The IUPAC name of azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride (CID 159044842) is azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride.

What is the SMILES notation for azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride?

The canonical SMILES for azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride is CCOC(=O)c1cc(-c2cnc(C)nc2)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1.CCOC(=O)c1cc(-c2cnc(C)nc2)nn1CC(=O)O.CCOC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)nc1-c1cnc(C)nc1.Cc1ncc(-c2cc(C(=O)O)nn2CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.Cl.Cl.N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride?

The InChIKey is YXXOAYORJQTZLM-CFRHUBEBSA-N. The full InChI is InChI=1S/C24H24BrFN6O4.C23H23BrFN7O4.C21H19BrFN7O4.C13H14N4O4.C10H11BrFN3O.2ClH.H3N/c1-3-36-24(35)18-12-31(30-23(18)15-9-27-14(2)28-10-15)13-22(34)32-11-16(26)7-19(32)20(33)8-17-5-4-6-21(25)29-17;1-3-36-23(35)16-8-17(14-9-26-13(2)27-10-14)32(30-16)12-21(33)31-11-15(25)7-18(31)22(34)29-20-6-4-5-19(24)28-20;1-11-24-7-12(8-25-11)15-6-14(21(33)34)28-30(15)10-19(31)29-9-13(23)5-16(29)20(32)27-18-4-2-3-17(22)26-18;1-3-21-13(20)11-4-10(16-17(11)7-12(18)19)9-5-14-8(2)15-6-9;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;;;/h4-6,9-10,12,16,19H,3,7-8,11,13H2,1-2H3;4-6,8-10,15,18H,3,7,11-12H2,1-2H3,(H,28,29,34);2-4,6-8,13,16H,5,9-10H2,1H3,(H,33,34)(H,26,27,32);4-6H,3,7H2,1-2H3,(H,18,19);1-3,6-7,13H,4-5H2,(H,14,15,16);2*1H;1H3/t16-,19+;15-,18+;13-,16+;;6-,7+;;;/m111.1.../s1.

What are the key properties of azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride?

azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride has a molecular weight of 2320.46 g/mol, XLogP of 10.77, 28 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for azane;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[5-ethoxycarbonyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetic acid;ethyl 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylpyrimidin-5-yl)pyrazole-4-carboxylate;ethyl 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 159044842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).