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

C25H17ClF2N4O2S — CID 59362478

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

N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362478) has the molecular formula C25H17ClF2N4O2S and a molecular weight of 510.95 g/mol. Its IUPAC name is N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362478
• Molecular Formula: C25H17ClF2N4O2S
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.07
• IUPAC Name: N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1ccc(-c2c[nH]c3nccc(Cl)c23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C25H17ClF2N4O2S/c26-18-7-8-29-23-22(18)17(12-30-23)21-6-4-15(35-21)11-31-24(33)16-2-1-9-32(25(16)34)13-14-3-5-19(27)20(28)10-14/h1-10,12H,11,13H2,(H,29,30)(H,31,33)
• InChIKey: LHJPAPMHTPFDED-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362478) is N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1ccc(-c2c[nH]c3nccc(Cl)c23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is LHJPAPMHTPFDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O2S/c26-18-7-8-29-23-22(18)17(12-30-23)21-6-4-15(35-21)11-31-24(33)16-2-1-9-32(25(16)34)13-14-3-5-19(27)20(28)10-14/h1-10,12H,11,13H2,(H,29,30)(H,31,33).

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

N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 510.95 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).