N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carboxamide

C25H19ClF2N4O2S — CID 143605201

About N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carboxamide

N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carboxamide (PubChem CID 143605201) has the molecular formula C25H19ClF2N4O2S and a molecular weight of 512.97 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]-6-oxo-2,3-dihydropyridine-5-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]-6-oxo-2,3-dihydropyridine-5-carboxamide
• PubChem CID: 143605201
• Molecular Formula: C25H19ClF2N4O2S
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.09
• IUPAC Name: N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carboxamide
• SMILES: O=C(NCc1ccc(-c2c[nH]c3nccc(Cl)c23)s1)C1=CCCN(Cc2ccc(F)c(F)c2)C1=O
• InChI: InChI=1S/C25H19ClF2N4O2S/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/h2-8,10,12H,1,9,11,13H2,(H,29,30)(H,31,33)
• InChIKey: OFBZQQASOKHYBO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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]-6-oxo-2,3-dihydropyridine-5-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]-6-oxo-2,3-dihydropyridine-5-carboxamide (CID 143605201) is N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-5-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]-6-oxo-2,3-dihydropyridine-5-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]-6-oxo-2,3-dihydropyridine-5-carboxamide is O=C(NCc1ccc(-c2c[nH]c3nccc(Cl)c23)s1)C1=CCCN(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]-6-oxo-2,3-dihydropyridine-5-carboxamide?

The InChIKey is OFBZQQASOKHYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N4O2S/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/h2-8,10,12H,1,9,11,13H2,(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]-6-oxo-2,3-dihydropyridine-5-carboxamide?

N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carboxamide has a molecular weight of 512.97 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-6-oxo-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 143605201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).