butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate

C88H88F8N14O18 — CID 158895469

About butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate

butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate (PubChem CID 158895469) has the molecular formula C88H88F8N14O18 and a molecular weight of 1781.74 g/mol. Its IUPAC name is butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
• PubChem CID: 158895469
• Molecular Formula: C88H88F8N14O18
• Molecular Weight: 1781.74 g/mol
• Exact Mass: 1780.63
• IUPAC Name: butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(Cc2cc(F)cc(F)c2)c1=O.NCc1cc(F)cc(F)c1.O=C(NCc1noc(-c2c[nH]c3ncccc23)n1)c1cccn(Cc2cc(F)cc(F)c2)c1=O.O=C(O)c1cccn(Cc2cc(F)cc(F)c2)c1=O
• InChI: InChI=1S/C23H16F2N6O3.C15H13F2NO3.C15H17N5O3.C13H9F2NO3.C11H16O5.C7H7F2N.C4H10O/c24-14-7-13(8-15(25)9-14)12-31-6-2-4-17(23(31)33)21(32)28-11-19-29-22(34-30-19)18-10-27-20-16(18)3-1-5-26-20;1-2-21-15(20)13-4-3-5-18(14(13)19)9-10-6-11(16)8-12(17)7-10;1-15(2,3)22-14(21)18-8-11-19-13(23-20-11)10-7-17-12-9(10)5-4-6-16-12;14-9-4-8(5-10(15)6-9)7-16-3-1-2-11(12(16)17)13(18)19;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;8-6-1-5(4-10)2-7(9)3-6;1-3-4(2)5/h1-10H,11-12H2,(H,26,27)(H,28,32);3-8H,2,9H2,1H3;4-7H,8H2,1-3H3,(H,16,17)(H,18,21);1-6H,7H2,(H,18,19);6-8H,4-5H2,1-3H3;1-3H,4,10H2;4-5H,3H2,1-2H3/b;;;;8-6+
• InChIKey: JETWPFGVGUEDJY-CTWASESMSA-N
• XLogP: 13.29
• TPSA: 440.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.74
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?

The IUPAC name of butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate (CID 158895469) is butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate.

What is the SMILES notation for butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?

The canonical SMILES for butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate is CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(Cc2cc(F)cc(F)c2)c1=O.NCc1cc(F)cc(F)c1.O=C(NCc1noc(-c2c[nH]c3ncccc23)n1)c1cccn(Cc2cc(F)cc(F)c2)c1=O.O=C(O)c1cccn(Cc2cc(F)cc(F)c2)c1=O.

What is the InChIKey of butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?

The InChIKey is JETWPFGVGUEDJY-CTWASESMSA-N. The full InChI is InChI=1S/C23H16F2N6O3.C15H13F2NO3.C15H17N5O3.C13H9F2NO3.C11H16O5.C7H7F2N.C4H10O/c24-14-7-13(8-15(25)9-14)12-31-6-2-4-17(23(31)33)21(32)28-11-19-29-22(34-30-19)18-10-27-20-16(18)3-1-5-26-20;1-2-21-15(20)13-4-3-5-18(14(13)19)9-10-6-11(16)8-12(17)7-10;1-15(2,3)22-14(21)18-8-11-19-13(23-20-11)10-7-17-12-9(10)5-4-6-16-12;14-9-4-8(5-10(15)6-9)7-16-3-1-2-11(12(16)17)13(18)19;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;8-6-1-5(4-10)2-7(9)3-6;1-3-4(2)5/h1-10H,11-12H2,(H,26,27)(H,28,32);3-8H,2,9H2,1H3;4-7H,8H2,1-3H3,(H,16,17)(H,18,21);1-6H,7H2,(H,18,19);6-8H,4-5H2,1-3H3;1-3H,4,10H2;4-5H,3H2,1-2H3/b;;;;8-6+;;.

What are the key properties of butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?

butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate has a molecular weight of 1781.74 g/mol, XLogP of 13.29, 24 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ol;tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;(3,5-difluorophenyl)methanamine;1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide;ethyl 1-[(3,5-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 158895469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).