4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid

C28H20F2N4O4 — CID 147339914

About 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid

4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 147339914) has the molecular formula C28H20F2N4O4 and a molecular weight of 514.49 g/mol. Its IUPAC name is 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 147339914
• Molecular Formula: C28H20F2N4O4
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cc(C2=CCc3ncccc32)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
• InChI: InChI=1S/C28H20F2N4O4/c29-22-7-5-16(11-23(22)30)15-34-10-2-4-21(27(34)36)26(35)32-14-18-12-17(13-25(33-18)28(37)38)19-6-8-24-20(19)3-1-9-31-24/h1-7,9-13H,8,14-15H2,(H,32,35)(H,37,38)
• InChIKey: DDGRXTYBFJYKIC-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid (CID 147339914) is 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cc(C2=CCc3ncccc32)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.

What is the InChIKey of 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is DDGRXTYBFJYKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O4/c29-22-7-5-16(11-23(22)30)15-34-10-2-4-21(27(34)36)26(35)32-14-18-12-17(13-25(33-18)28(37)38)19-6-8-24-20(19)3-1-9-31-24/h1-7,9-13H,8,14-15H2,(H,32,35)(H,37,38).

What are the key properties of 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid?

4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 514.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 147339914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).