[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C104H103BI4N30O7 — CID 165045908

IUPAC[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESC/N=C/C(=CN)n1ccc(I)n1.C/N=C/C(=CN)n1ccc(I)n1.CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccn(-c4cnn(C)c4)n3)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccn(-c4cnn(C)c4)n3)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1cc(I)cn1.Ic1ccn[nH]1
InChIInChI=1S/C30H28N8O.C30H27N7O2.C23H22BN3O4.2C7H9IN4.C4H5IN2.C3H3IN2/c1-31-30(39)25-17-32-29(37(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22)28-24(25)15-27(34-28)26-13-14-38(35-26)23-16-33-36(2)20-23;1-35-20-23(16-32-35)37-14-13-26(34-37)27-15-24-25(30(38)39-2)17-31-29(28(24)33-27)36(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-10-5-6(4-9)12-3-2-7(8)11-12;1-7-3-4(5)2-6-7;4-3-1-2-5-6-3/h3-17,20,34H,18-19H2,1-2H3,(H,31,39);3-17,20,33H,18-19H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-5H,9H2,1H3;2-3H,1H3;1-2H,(H,5,6)/b;;;2*6-4?,10-5+;;
InChIKeySOASXYCKOXAPJD-LTMDXSTBSA-N
MW2403.60 g/mol
LogP16.02
Rot. Bonds27

About [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165045908) has the molecular formula C104H103BI4N30O7 and a molecular weight of 2403.60 g/mol. Its IUPAC name is [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Name[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID165045908
Molecular FormulaC104H103BI4N30O7
Molecular Weight2403.60 g/mol
Exact Mass2402.49
IUPAC Name[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESC/N=C/C(=CN)n1ccc(I)n1.C/N=C/C(=CN)n1ccc(I)n1.CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccn(-c4cnn(C)c4)n3)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccn(-c4cnn(C)c4)n3)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1cc(I)cn1.Ic1ccn[nH]1
InChIInChI=1S/C30H28N8O.C30H27N7O2.C23H22BN3O4.2C7H9IN4.C4H5IN2.C3H3IN2/c1-31-30(39)25-17-32-29(37(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22)28-24(25)15-27(34-28)26-13-14-38(35-26)23-16-33-36(2)20-23;1-35-20-23(16-32-35)37-14-13-26(34-37)27-15-24-25(30(38)39-2)17-31-29(28(24)33-27)36(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-10-5-6(4-9)12-3-2-7(8)11-12;1-7-3-4(5)2-6-7;4-3-1-2-5-6-3/h3-17,20,34H,18-19H2,1-2H3,(H,31,39);3-17,20,33H,18-19H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-5H,9H2,1H3;2-3H,1H3;1-2H,(H,5,6)/b;;;2*6-4?,10-5+;;
InChIKeySOASXYCKOXAPJD-LTMDXSTBSA-N
XLogP16.02
TPSA448.10 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002403.60
LogP ≤ 516.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 165045908) is [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is C/N=C/C(=CN)n1ccc(I)n1.C/N=C/C(=CN)n1ccc(I)n1.CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccn(-c4cnn(C)c4)n3)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccn(-c4cnn(C)c4)n3)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1cc(I)cn1.Ic1ccn[nH]1.
What is the InChIKey of [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is SOASXYCKOXAPJD-LTMDXSTBSA-N. The full InChI is InChI=1S/C30H28N8O.C30H27N7O2.C23H22BN3O4.2C7H9IN4.C4H5IN2.C3H3IN2/c1-31-30(39)25-17-32-29(37(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22)28-24(25)15-27(34-28)26-13-14-38(35-26)23-16-33-36(2)20-23;1-35-20-23(16-32-35)37-14-13-26(34-37)27-15-24-25(30(38)39-2)17-31-29(28(24)33-27)36(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-10-5-6(4-9)12-3-2-7(8)11-12;1-7-3-4(5)2-6-7;4-3-1-2-5-6-3/h3-17,20,34H,18-19H2,1-2H3,(H,31,39);3-17,20,33H,18-19H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-5H,9H2,1H3;2-3H,1H3;1-2H,(H,5,6)/b;;;2*6-4?,10-5+;;.
What are the key properties of [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2403.60 g/mol, XLogP of 16.02, 27 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;7-(dibenzylamino)-N-methyl-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;4-iodo-1-methylpyrazole;5-iodo-1H-pyrazole;bis(2-(3-iodopyrazol-1-yl)-3-methyliminoprop-1-en-1-amine);methyl 7-(dibenzylamino)-2-[1-(1-methylpyrazol-4-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165045908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).