2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride

C125H118ClF5N22O13 — CID 161312668

About 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride

2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride (PubChem CID 161312668) has the molecular formula C125H118ClF5N22O13 and a molecular weight of 2266.90 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride
• PubChem CID: 161312668
• Molecular Formula: C125H118ClF5N22O13
• Molecular Weight: 2266.90 g/mol
• Exact Mass: 2264.89
• IUPAC Name: 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(N)c2N)cc1F.CC(C)(C)c1noc(C(=O)CCc2ccc(-c3ccnc4c3CC(c3ccccc3N)=N4)cc2F)n1.CCc1ccc(-c2ccnc3c2CC(c2ccccc2N)=N3)cc1F.CCc1ccc(-c2ccnc3c2CC(c2ccccc2[N+](=O)[O-])=N3)cc1F.COC(=O)c1nc(C(C)(C)C)no1.NCc1ccc(-c2ccnc3c2CC(c2ccccc2N)=N3)cc1F.O=Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H26FN5O2.C21H16FN3O2.C21H18FN3.C20H17FN4.C17H21FN4O2.C8H12N2O3.C7H5NO3.C3H3ClO/c1-28(2,3)27-33-26(36-34-27)24(35)11-10-16-8-9-17(14-21(16)29)18-12-13-31-25-20(18)15-23(32-25)19-6-4-5-7-22(19)30;1-2-13-7-8-14(11-18(13)22)15-9-10-23-21-17(15)12-19(24-21)16-5-3-4-6-20(16)25(26)27;1-2-13-7-8-14(11-18(13)22)15-9-10-24-21-17(15)12-20(25-21)16-5-3-4-6-19(16)23;21-17-9-12(5-6-13(17)11-22)14-7-8-24-20-16(14)10-19(25-20)15-3-1-2-4-18(15)23;1-17(2,3)24-16(23)22-9-11-5-4-10(8-13(11)18)12-6-7-21-15(20)14(12)19;1-8(2,3)7-9-5(13-10-7)6(11)12-4;9-5-6-2-1-3-7(4-6)8(10)11;1-2-3(4)5/h4-9,12-14H,10-11,15,30H2,1-3H3;3-11H,2,12H2,1H3;3-11H,2,12,23H2,1H3;1-9H,10-11,22-23H2;4-8H,9,19H2,1-3H3,(H2,20,21)(H,22,23);1-4H3;1-5H;2H,1H2
• InChIKey: VJCCQHFZHJJSLK-UHFFFAOYSA-N
• XLogP: 25.57
• TPSA: 549.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2266.90
LogP ≤ 5	25.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride?

The IUPAC name of 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride (CID 161312668) is 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride.

What is the SMILES notation for 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride?

The canonical SMILES for 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride is C=CC(=O)Cl.CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(N)c2N)cc1F.CC(C)(C)c1noc(C(=O)CCc2ccc(-c3ccnc4c3CC(c3ccccc3N)=N4)cc2F)n1.CCc1ccc(-c2ccnc3c2CC(c2ccccc2N)=N3)cc1F.CCc1ccc(-c2ccnc3c2CC(c2ccccc2[N+](=O)[O-])=N3)cc1F.COC(=O)c1nc(C(C)(C)C)no1.NCc1ccc(-c2ccnc3c2CC(c2ccccc2N)=N3)cc1F.O=Cc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride?

The InChIKey is VJCCQHFZHJJSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2.C21H16FN3O2.C21H18FN3.C20H17FN4.C17H21FN4O2.C8H12N2O3.C7H5NO3.C3H3ClO/c1-28(2,3)27-33-26(36-34-27)24(35)11-10-16-8-9-17(14-21(16)29)18-12-13-31-25-20(18)15-23(32-25)19-6-4-5-7-22(19)30;1-2-13-7-8-14(11-18(13)22)15-9-10-23-21-17(15)12-19(24-21)16-5-3-4-6-20(16)25(26)27;1-2-13-7-8-14(11-18(13)22)15-9-10-24-21-17(15)12-20(25-21)16-5-3-4-6-19(16)23;21-17-9-12(5-6-13(17)11-22)14-7-8-24-20-16(14)10-19(25-20)15-3-1-2-4-18(15)23;1-17(2,3)24-16(23)22-9-11-5-4-10(8-13(11)18)12-6-7-21-15(20)14(12)19;1-8(2,3)7-9-5(13-10-7)6(11)12-4;9-5-6-2-1-3-7(4-6)8(10)11;1-2-3(4)5/h4-9,12-14H,10-11,15,30H2,1-3H3;3-11H,2,12H2,1H3;3-11H,2,12,23H2,1H3;1-9H,10-11,22-23H2;4-8H,9,19H2,1-3H3,(H2,20,21)(H,22,23);1-4H3;1-5H;2H,1H2.

What are the key properties of 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride?

2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride has a molecular weight of 2266.90 g/mol, XLogP of 25.57, 23 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;3-[4-[2-(2-aminophenyl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorophenyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one;tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]carbamate;4-(4-ethyl-3-fluorophenyl)-2-(2-nitrophenyl)-3H-pyrrolo[2,3-b]pyridine;2-[4-(4-ethyl-3-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;3-nitrobenzaldehyde;prop-2-enoyl chloride is sourced from PubChem (CID 161312668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).