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

C32H28F2N4O3 — CID 159469347

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

3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 159469347) has the molecular formula C32H28F2N4O3 and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 159469347
• Molecular Formula: C32H28F2N4O3
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.21
• IUPAC Name: 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CCCNC(=O)c1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1
• InChI: InChI=1S/C32H28F2N4O3/c1-2-12-35-31(40)23-16-25-26(18-37-30(25)36-17-23)22-6-3-5-20(14-22)9-11-29(39)24-7-4-13-38(32(24)41)19-21-8-10-27(33)28(34)15-21/h3-8,10,13-18H,2,9,11-12,19H2,1H3,(H,35,40)(H,36,37)
• InChIKey: LVPJGTWSZWSIPL-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 159469347) is 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

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

The canonical SMILES for 3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CCCNC(=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-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is LVPJGTWSZWSIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O3/c1-2-12-35-31(40)23-16-25-26(18-37-30(25)36-17-23)22-6-3-5-20(14-22)9-11-29(39)24-7-4-13-38(32(24)41)19-21-8-10-27(33)28(34)15-21/h3-8,10,13-18H,2,9,11-12,19H2,1H3,(H,35,40)(H,36,37).

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

3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 159469347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).