N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C49H61FN10O6 — CID 123282114

About N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 123282114) has the molecular formula C49H61FN10O6 and a molecular weight of 905.09 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 123282114
• Molecular Formula: C49H61FN10O6
• Molecular Weight: 905.09 g/mol
• Exact Mass: 904.48
• IUPAC Name: N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1c2nc(-c3cc(C)c(NC(=O)C4Cc5cccnc5N4C(=O)C(NC(=O)C(C)NC)C(C)C)c(F)c3)ccc2CC1C(=O)Nc1c(C)cccc1C)C(C)C
• InChI: InChI=1S/C49H61FN10O6/c1-24(2)38(55-44(61)29(8)51-10)48(65)59-36(22-31-16-13-19-53-42(31)59)47(64)58-41-28(7)20-33(21-34(41)50)35-18-17-32-23-37(46(63)57-40-26(5)14-12-15-27(40)6)60(43(32)54-35)49(66)39(25(3)4)56-45(62)30(9)52-11/h12-21,24-25,29-30,36-39,51-52H,22-23H2,1-11H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)
• InChIKey: AVKXSFPYYRCALH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 206.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.09
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 123282114) is N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1c2nc(-c3cc(C)c(NC(=O)C4Cc5cccnc5N4C(=O)C(NC(=O)C(C)NC)C(C)C)c(F)c3)ccc2CC1C(=O)Nc1c(C)cccc1C)C(C)C.

What is the InChIKey of N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is AVKXSFPYYRCALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61FN10O6/c1-24(2)38(55-44(61)29(8)51-10)48(65)59-36(22-31-16-13-19-53-42(31)59)47(64)58-41-28(7)20-33(21-34(41)50)35-18-17-32-23-37(46(63)57-40-26(5)14-12-15-27(40)6)60(43(32)54-35)49(66)39(25(3)4)56-45(62)30(9)52-11/h12-21,24-25,29-30,36-39,51-52H,22-23H2,1-11H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64).

What are the key properties of N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 905.09 g/mol, XLogP of 4.50, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 123282114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).