N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C45H38Br2ClN11O6 — CID 158395725

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 158395725) has the molecular formula C45H38Br2ClN11O6 and a molecular weight of 1024.13 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
• PubChem CID: 158395725
• Molecular Formula: C45H38Br2ClN11O6
• Molecular Weight: 1024.13 g/mol
• Exact Mass: 1021.11
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
• SMILES: CO.COC(=O)c1c[nH]c2ncc(Br)cc12.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(C#N)cc12.O=C(O)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C27H22ClN7O.C9H7BrN2O2.C8H5BrN2O2.CH4O/c1-15-5-26(30)34-16(2)22(15)11-33-27(36)23-14-35(25-12-31-20(9-29)8-21(23)25)13-17-3-4-24-18(6-17)7-19(28)10-32-24;1-14-9(13)7-4-12-8-6(7)2-5(10)3-11-8;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4;1-2/h3-8,10,12,14H,11,13H2,1-2H3,(H2,30,34)(H,33,36);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);2H,1H3
• InChIKey: GXNDQDOKZQSJFX-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 263.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1024.13
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 158395725) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is CO.COC(=O)c1c[nH]c2ncc(Br)cc12.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(C#N)cc12.O=C(O)c1c[nH]c2ncc(Br)cc12.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?

The InChIKey is GXNDQDOKZQSJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O.C9H7BrN2O2.C8H5BrN2O2.CH4O/c1-15-5-26(30)34-16(2)22(15)11-33-27(36)23-14-35(25-12-31-20(9-29)8-21(23)25)13-17-3-4-24-18(6-17)7-19(28)10-32-24;1-14-9(13)7-4-12-8-6(7)2-5(10)3-11-8;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4;1-2/h3-8,10,12,14H,11,13H2,1-2H3,(H2,30,34)(H,33,36);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);2H,1H3.

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 1024.13 g/mol, XLogP of 8.43, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;methanol;methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 158395725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).