N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C138H145F4N19O11 — CID 159550658

About N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 159550658) has the molecular formula C138H145F4N19O11 and a molecular weight of 2321.79 g/mol. Its IUPAC name is N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 159550658
• Molecular Formula: C138H145F4N19O11
• Molecular Weight: 2321.79 g/mol
• Exact Mass: 2320.13
• IUPAC Name: N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc(-c3nc4nccc(-c5ccc(CNC(=O)c6ccc(C(C)(C)C)cc6)c(F)c5)c4[nH]3)cc2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C=O)cc2)CC1.CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)cc1.CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc(N)c3[N+](=O)[O-])cc2F)cc1.CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(C6=CCNCC6)cc5)[nH]c34)cc2F)cc1
• InChI: InChI=1S/C40H42FN5O3.C35H34FN5O.C23H23FN4O3.C23H25FN4O.C17H21NO3/c1-39(2,3)31-15-13-28(14-16-31)37(47)43-24-30-12-11-29(23-33(30)41)32-17-20-42-36-34(32)44-35(45-36)27-9-7-25(8-10-27)26-18-21-46(22-19-26)38(48)49-40(4,5)6;1-35(2,3)28-12-10-25(11-13-28)34(42)39-21-27-9-8-26(20-30(27)36)29-16-19-38-33-31(29)40-32(41-33)24-6-4-22(5-7-24)23-14-17-37-18-15-23;1-23(2,3)17-8-6-14(7-9-17)22(29)27-13-16-5-4-15(12-19(16)24)18-10-11-26-21(25)20(18)28(30)31;1-23(2,3)17-8-6-14(7-9-17)22(29)28-13-16-5-4-15(12-19(16)24)18-10-11-27-21(26)20(18)25;1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14/h7-18,20,23H,19,21-22,24H2,1-6H3,(H,43,47)(H,42,44,45);4-14,16,19-20,37H,15,17-18,21H2,1-3H3,(H,39,42)(H,38,40,41);4-12H,13H2,1-3H3,(H2,25,26)(H,27,29);4-12H,13,25H2,1-3H3,(H2,26,27)(H,28,29);4-8,12H,9-11H2,1-3H3
• InChIKey: MFIRIEUHOBCWHP-UHFFFAOYSA-N
• XLogP: 28.13
• TPSA: 434.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2321.79
LogP ≤ 5	28.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 159550658) is N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(-c3nc4nccc(-c5ccc(CNC(=O)c6ccc(C(C)(C)C)cc6)c(F)c5)c4[nH]3)cc2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C=O)cc2)CC1.CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)cc1.CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc(N)c3[N+](=O)[O-])cc2F)cc1.CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(C6=CCNCC6)cc5)[nH]c34)cc2F)cc1.

What is the InChIKey of N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is MFIRIEUHOBCWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN5O3.C35H34FN5O.C23H23FN4O3.C23H25FN4O.C17H21NO3/c1-39(2,3)31-15-13-28(14-16-31)37(47)43-24-30-12-11-29(23-33(30)41)32-17-20-42-36-34(32)44-35(45-36)27-9-7-25(8-10-27)26-18-21-46(22-19-26)38(48)49-40(4,5)6;1-35(2,3)28-12-10-25(11-13-28)34(42)39-21-27-9-8-26(20-30(27)36)29-16-19-38-33-31(29)40-32(41-33)24-6-4-22(5-7-24)23-14-17-37-18-15-23;1-23(2,3)17-8-6-14(7-9-17)22(29)27-13-16-5-4-15(12-19(16)24)18-10-11-26-21(25)20(18)28(30)31;1-23(2,3)17-8-6-14(7-9-17)22(29)28-13-16-5-4-15(12-19(16)24)18-10-11-27-21(26)20(18)25;1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14/h7-18,20,23H,19,21-22,24H2,1-6H3,(H,43,47)(H,42,44,45);4-14,16,19-20,37H,15,17-18,21H2,1-3H3,(H,39,42)(H,38,40,41);4-12H,13H2,1-3H3,(H2,25,26)(H,27,29);4-12H,13,25H2,1-3H3,(H2,26,27)(H,28,29);4-8,12H,9-11H2,1-3H3.

What are the key properties of N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 2321.79 g/mol, XLogP of 28.13, 23 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-4-tert-butylbenzamide;tert-butyl 4-[4-[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide;4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;tert-butyl 4-(4-formylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 159550658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).