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

C54H39F4N7O7S2 — CID 158547340

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

3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 158547340) has the molecular formula C54H39F4N7O7S2 and a molecular weight of 1038.07 g/mol. Its IUPAC name is 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 158547340
• Molecular Formula: C54H39F4N7O7S2
• Molecular Weight: 1038.07 g/mol
• Exact Mass: 1037.23
• IUPAC Name: 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: NC(=O)c1cnc2[nH]cc(-c3ccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1.O=C(O)c1cnc2[nH]cc(-c3ccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
• InChI: InChI=1S/C27H20F2N4O3S.C27H19F2N3O4S/c28-21-6-3-15(10-22(21)29)14-33-9-1-2-18(27(33)36)23(34)7-4-17-5-8-24(37-17)20-13-32-26-19(20)11-16(12-31-26)25(30)35;28-21-6-3-15(10-22(21)29)14-32-9-1-2-18(26(32)34)23(33)7-4-17-5-8-24(37-17)20-13-31-25-19(20)11-16(12-30-25)27(35)36/h1-3,5-6,8-13H,4,7,14H2,(H2,30,35)(H,31,32);1-3,5-6,8-13H,4,7,14H2,(H,30,31)(H,35,36)
• InChIKey: HPGZWPMFFRCPSQ-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 215.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.07
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 158547340) is 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

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

The canonical SMILES for 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is NC(=O)c1cnc2[nH]cc(-c3ccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1.O=C(O)c1cnc2[nH]cc(-c3ccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1.

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

The InChIKey is HPGZWPMFFRCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O3S.C27H19F2N3O4S/c28-21-6-3-15(10-22(21)29)14-33-9-1-2-18(27(33)36)23(34)7-4-17-5-8-24(37-17)20-13-32-26-19(20)11-16(12-31-26)25(30)35;28-21-6-3-15(10-22(21)29)14-32-9-1-2-18(26(32)34)23(33)7-4-17-5-8-24(37-17)20-13-31-25-19(20)11-16(12-30-25)27(35)36/h1-3,5-6,8-13H,4,7,14H2,(H2,30,35)(H,31,32);1-3,5-6,8-13H,4,7,14H2,(H,30,31)(H,35,36).

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

3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 1038.07 g/mol, XLogP of 9.99, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 158547340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).