3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C60H47F4N7O7 — CID 158400294

About 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 158400294) has the molecular formula C60H47F4N7O7 and a molecular weight of 1054.07 g/mol. Its IUPAC name is 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 158400294
• Molecular Formula: C60H47F4N7O7
• Molecular Weight: 1054.07 g/mol
• Exact Mass: 1053.35
• IUPAC Name: 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: CN(C)C(=O)c1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.O=C(O)c1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1
• InChI: InChI=1S/C31H26F2N4O3.C29H21F2N3O4/c1-36(2)30(39)22-15-24-25(17-35-29(24)34-16-22)21-6-3-5-19(13-21)9-11-28(38)23-7-4-12-37(31(23)40)18-20-8-10-26(32)27(33)14-20;30-24-8-6-18(12-25(24)31)16-34-10-2-5-21(28(34)36)26(35)9-7-17-3-1-4-19(11-17)23-15-33-27-22(23)13-20(14-32-27)29(37)38/h3-8,10,12-17H,9,11,18H2,1-2H3,(H,34,35);1-6,8,10-15H,7,9,16H2,(H,32,33)(H,37,38)
• InChIKey: GYAGSSOLAJZBAH-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 193.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.07
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 158400294) is 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CN(C)C(=O)c1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.O=C(O)c1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.

What is the InChIKey of 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is GYAGSSOLAJZBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O3.C29H21F2N3O4/c1-36(2)30(39)22-15-24-25(17-35-29(24)34-16-22)21-6-3-5-19(13-21)9-11-28(38)23-7-4-12-37(31(23)40)18-20-8-10-26(32)27(33)14-20;30-24-8-6-18(12-25(24)31)16-34-10-2-5-21(28(34)36)26(35)9-7-17-3-1-4-19(11-17)23-15-33-27-22(23)13-20(14-32-27)29(37)38/h3-8,10,12-17H,9,11,18H2,1-2H3,(H,34,35);1-6,8,10-15H,7,9,16H2,(H,32,33)(H,37,38).

What are the key properties of 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 1054.07 g/mol, XLogP of 10.47, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 158400294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).