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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine

C97H104F12N14O18 — CID 161492565

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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine

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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 161492565) has the molecular formula C97H104F12N14O18 and a molecular weight of 1981.95 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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine.

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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine
• PubChem CID: 161492565
• Molecular Formula: C97H104F12N14O18
• Molecular Weight: 1981.95 g/mol
• Exact Mass: 1980.75
• 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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine
• SMILES: C.CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1.CC(N)c1ccc(C(F)(F)F)cc1.CC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)NCc2noc(-c3c[nH]c4ncccc34)n2)c1=O.CC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)O)c1=O.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(C(C)c2ccc(C(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C25H19F3N6O3.C17H16F3NO3.C15H12F3NO3.C15H17N5O3.C11H16O5.C9H10F3N.C4H10O.CH4/c1-14(15-6-8-16(9-7-15)25(26,27)28)34-11-3-5-18(24(34)36)22(35)31-13-20-32-23(37-33-20)19-12-30-21-17(19)4-2-10-29-21;1-3-24-16(23)14-5-4-10-21(15(14)22)11(2)12-6-8-13(9-7-12)17(18,19)20;1-9(10-4-6-11(7-5-10)15(16,17)18)19-8-2-3-12(13(19)20)14(21)22;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;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-3-4(2)5;/h2-12,14H,13H2,1H3,(H,29,30)(H,31,35);4-11H,3H2,1-2H3;2-9H,1H3,(H,21,22);4-7H,8H2,1-3H3,(H,16,17)(H,18,21);6-8H,4-5H2,1-3H3;2-6H,13H2,1H3;4-5H,3H2,1-2H3;1H4/b;;;;8-6+
• InChIKey: WFUPTVZUCMULPM-ZPKOCGOBSA-N
• XLogP: 19.14
• TPSA: 440.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.95
LogP ≤ 5	19.14
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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine?

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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine (CID 161492565) 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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine.

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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine?

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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine is C.CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1.CC(N)c1ccc(C(F)(F)F)cc1.CC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)NCc2noc(-c3c[nH]c4ncccc34)n2)c1=O.CC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)O)c1=O.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(C(C)c2ccc(C(F)(F)F)cc2)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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine?

The InChIKey is WFUPTVZUCMULPM-ZPKOCGOBSA-N. The full InChI is InChI=1S/C25H19F3N6O3.C17H16F3NO3.C15H12F3NO3.C15H17N5O3.C11H16O5.C9H10F3N.C4H10O.CH4/c1-14(15-6-8-16(9-7-15)25(26,27)28)34-11-3-5-18(24(34)36)22(35)31-13-20-32-23(37-33-20)19-12-30-21-17(19)4-2-10-29-21;1-3-24-16(23)14-5-4-10-21(15(14)22)11(2)12-6-8-13(9-7-12)17(18,19)20;1-9(10-4-6-11(7-5-10)15(16,17)18)19-8-2-3-12(13(19)20)14(21)22;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;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-3-4(2)5;/h2-12,14H,13H2,1H3,(H,29,30)(H,31,35);4-11H,3H2,1-2H3;2-9H,1H3,(H,21,22);4-7H,8H2,1-3H3,(H,16,17)(H,18,21);6-8H,4-5H2,1-3H3;2-6H,13H2,1H3;4-5H,3H2,1-2H3;1H4/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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine?

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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 1981.95 g/mol, XLogP of 19.14, 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;ethyl 2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate;methane;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 161492565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).