N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid

C151H148BF6I3N24O24S3 — CID 161301072

About N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid

N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid (PubChem CID 161301072) has the molecular formula C151H148BF6I3N24O24S3 and a molecular weight of 3284.70 g/mol. Its IUPAC name is N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid
• PubChem CID: 161301072
• Molecular Formula: C151H148BF6I3N24O24S3
• Molecular Weight: 3284.70 g/mol
• Exact Mass: 3282.74
• IUPAC Name: N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid
• SMILES: CC(C)(C)OC(=O)NCc1cnc2[nH]cc(I)c2c1.CC(C)(C)OC(=O)NCc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)NCc1cnc2c(c1)c(-c1cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.CC(C)(C)OC(=O)NCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.CC(C)(C)OC(=O)NCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.NCc1cnc2[nH]cc(-c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.O=C(NCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C39H35F2N5O6S.C28H23F2N5O2.C20H17BF2N2O4.2C19H20IN3O4S.C13H16IN3O2.C13H17N3O2/c1-39(2,3)52-38(49)44-22-27-18-31-32(24-46(35(31)42-21-27)53(50,51)29-11-5-4-6-12-29)28-10-7-9-25(17-28)20-43-36(47)30-13-8-16-45(37(30)48)23-26-14-15-33(40)34(41)19-26;29-24-7-6-18(11-25(24)30)16-35-8-2-5-21(28(35)37)27(36)34-13-17-3-1-4-20(9-17)23-15-33-26-22(23)10-19(12-31)14-32-26;22-17-7-6-14(10-18(17)23)12-25-8-2-5-16(20(25)27)19(26)24-11-13-3-1-4-15(9-13)21(28)29;2*1-19(2,3)27-18(24)22-11-13-9-15-16(20)12-23(17(15)21-10-13)28(25,26)14-7-5-4-6-8-14;1-13(2,3)19-12(18)17-6-8-4-9-10(14)7-16-11(9)15-5-8;1-13(2,3)18-12(17)16-8-9-6-10-4-5-14-11(10)15-7-9/h4-19,21,24H,20,22-23H2,1-3H3,(H,43,47)(H,44,49);1-11,14-15H,12-13,16,31H2,(H,32,33)(H,34,36);1-10,28-29H,11-12H2,(H,24,26);2*4-10,12H,11H2,1-3H3,(H,22,24);4-5,7H,6H2,1-3H3,(H,15,16)(H,17,18);4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: VHPYCLGSYDYSSG-UHFFFAOYSA-N
• XLogP: 24.86
• TPSA: 653.35 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3284.70
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid?

The IUPAC name of N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid (CID 161301072) is N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)NCc1cnc2[nH]cc(I)c2c1.CC(C)(C)OC(=O)NCc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)NCc1cnc2c(c1)c(-c1cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.CC(C)(C)OC(=O)NCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.CC(C)(C)OC(=O)NCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.NCc1cnc2[nH]cc(-c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.O=C(NCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid?

The InChIKey is VHPYCLGSYDYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F2N5O6S.C28H23F2N5O2.C20H17BF2N2O4.2C19H20IN3O4S.C13H16IN3O2.C13H17N3O2/c1-39(2,3)52-38(49)44-22-27-18-31-32(24-46(35(31)42-21-27)53(50,51)29-11-5-4-6-12-29)28-10-7-9-25(17-28)20-43-36(47)30-13-8-16-45(37(30)48)23-26-14-15-33(40)34(41)19-26;29-24-7-6-18(11-25(24)30)16-35-8-2-5-21(28(35)37)27(36)34-13-17-3-1-4-20(9-17)23-15-33-26-22(23)10-19(12-31)14-32-26;22-17-7-6-14(10-18(17)23)12-25-8-2-5-16(20(25)27)19(26)24-11-13-3-1-4-15(9-13)21(28)29;2*1-19(2,3)27-18(24)22-11-13-9-15-16(20)12-23(17(15)21-10-13)28(25,26)14-7-5-4-6-8-14;1-13(2,3)19-12(18)17-6-8-4-9-10(14)7-16-11(9)15-5-8;1-13(2,3)18-12(17)16-8-9-6-10-4-5-14-11(10)15-7-9/h4-19,21,24H,20,22-23H2,1-3H3,(H,43,47)(H,44,49);1-11,14-15H,12-13,16,31H2,(H,32,33)(H,34,36);1-10,28-29H,11-12H2,(H,24,26);2*4-10,12H,11H2,1-3H3,(H,22,24);4-5,7H,6H2,1-3H3,(H,15,16)(H,17,18);4-7H,8H2,1-3H3,(H,14,15)(H,16,17).

What are the key properties of N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid?

N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid has a molecular weight of 3284.70 g/mol, XLogP of 24.86, 35 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate;bis(tert-butyl N-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate);tert-butyl N-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 161301072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).