2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide

C36H32F2N10O4S — CID 131991827

About 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide

2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide (PubChem CID 131991827) has the molecular formula C36H32F2N10O4S and a molecular weight of 738.78 g/mol. Its IUPAC name is 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide
• PubChem CID: 131991827
• Molecular Formula: C36H32F2N10O4S
• Molecular Weight: 738.78 g/mol
• Exact Mass: 738.23
• IUPAC Name: 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide
• SMILES: O=C(NCCCNC(=O)c1cc(-c2cc(-c3cnc(F)c(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)n[nH]4)c3)cs2)[nH]n1)c1cncc(F)c1
• InChI: InChI=1S/C36H32F2N10O4S/c37-25-12-23(17-39-19-25)33(49)40-8-4-10-43-36(52)30-16-28(46-48-30)31-14-24(20-53-31)22-13-26(32(38)44-18-22)34(50)41-9-5-11-42-35(51)29-15-27(45-47-29)21-6-2-1-3-7-21/h1-3,6-7,12-20H,4-5,8-11H2,(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,45,47)(H,46,48)
• InChIKey: ZFVWULAAUWSQDX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.78
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide?

The IUPAC name of 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide (CID 131991827) is 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide?

The canonical SMILES for 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide is O=C(NCCCNC(=O)c1cc(-c2cc(-c3cnc(F)c(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)n[nH]4)c3)cs2)[nH]n1)c1cncc(F)c1.

What is the InChIKey of 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide?

The InChIKey is ZFVWULAAUWSQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N10O4S/c37-25-12-23(17-39-19-25)33(49)40-8-4-10-43-36(52)30-16-28(46-48-30)31-14-24(20-53-31)22-13-26(32(38)44-18-22)34(50)41-9-5-11-42-35(51)29-15-27(45-47-29)21-6-2-1-3-7-21/h1-3,6-7,12-20H,4-5,8-11H2,(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,45,47)(H,46,48).

What are the key properties of 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide?

2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide has a molecular weight of 738.78 g/mol, XLogP of 4.36, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-5-yl]thiophen-3-yl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 131991827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).