3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C26H19F2N5O3S — CID 59362417

About 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 59362417) has the molecular formula C26H19F2N5O3S and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 59362417
• Molecular Formula: C26H19F2N5O3S
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.12
• IUPAC Name: 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: NC(=O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
• InChI: InChI=1S/C26H19F2N5O3S/c27-20-5-3-14(8-21(20)28)13-33-7-1-2-17(26(33)36)25(35)32-11-16-4-6-22(37-16)19-12-31-24-18(19)9-15(10-30-24)23(29)34/h1-10,12H,11,13H2,(H2,29,34)(H,30,31)(H,32,35)
• InChIKey: BQKREAKEHBOBDP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 122.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 59362417) is 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1.

What is the InChIKey of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is BQKREAKEHBOBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O3S/c27-20-5-3-14(8-21(20)28)13-33-7-1-2-17(26(33)36)25(35)32-11-16-4-6-22(37-16)19-12-31-24-18(19)9-15(10-30-24)23(29)34/h1-10,12H,11,13H2,(H2,29,34)(H,30,31)(H,32,35).

What are the key properties of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 59362417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).