1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

C30H26F2N4O5 — CID 59362495

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362495) has the molecular formula C30H26F2N4O5 and a molecular weight of 560.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362495
• Molecular Formula: C30H26F2N4O5
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.19
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cc(OCC(O)CO)cc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C30H26F2N4O5/c31-26-6-5-18(11-27(26)32)15-36-8-2-4-24(30(36)40)29(39)35-13-19-9-20(12-22(10-19)41-17-21(38)16-37)25-14-34-28-23(25)3-1-7-33-28/h1-12,14,21,37-38H,13,15-17H2,(H,33,34)(H,35,39)
• InChIKey: YRNAAQAUVNZTSZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 129.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362495) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cc(OCC(O)CO)cc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is YRNAAQAUVNZTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O5/c31-26-6-5-18(11-27(26)32)15-36-8-2-4-24(30(36)40)29(39)35-13-19-9-20(12-22(10-19)41-17-21(38)16-37)25-14-34-28-23(25)3-1-7-33-28/h1-12,14,21,37-38H,13,15-17H2,(H,33,34)(H,35,39).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(2,3-dihydroxypropoxy)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).