5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide

C39H38FN9O5 — CID 131991768

IUPAC5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide
SMILESCc1cc(C)c(C(=O)NCCCNC(=O)c2cc(-c3ccc(-c4cnc(F)c(C(=O)NCCCNC(=O)c5cc(-c6ccccc6)n[nH]5)c4)cc3)n[nH]2)o1
InChIInChI=1S/C39H38FN9O5/c1-23-18-24(2)54-34(23)39(53)44-17-7-16-43-38(52)33-21-31(47-49-33)27-12-10-25(11-13-27)28-19-29(35(40)45-22-28)36(50)41-14-6-15-42-37(51)32-20-30(46-48-32)26-8-4-3-5-9-26/h3-5,8-13,18-22H,6-7,14-17H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,46,48)(H,47,49)
InChIKeyUCCHNJYUTXRMSH-UHFFFAOYSA-N
MW731.79 g/mol
LogP4.98
Rot. Bonds15

About 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide

5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide (PubChem CID 131991768) has the molecular formula C39H38FN9O5 and a molecular weight of 731.79 g/mol. Its IUPAC name is 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide
PubChem CID131991768
Molecular FormulaC39H38FN9O5
Molecular Weight731.79 g/mol
Exact Mass731.30
IUPAC Name5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide
SMILESCc1cc(C)c(C(=O)NCCCNC(=O)c2cc(-c3ccc(-c4cnc(F)c(C(=O)NCCCNC(=O)c5cc(-c6ccccc6)n[nH]5)c4)cc3)n[nH]2)o1
InChIInChI=1S/C39H38FN9O5/c1-23-18-24(2)54-34(23)39(53)44-17-7-16-43-38(52)33-21-31(47-49-33)27-12-10-25(11-13-27)28-19-29(35(40)45-22-28)36(50)41-14-6-15-42-37(51)32-20-30(46-48-32)26-8-4-3-5-9-26/h3-5,8-13,18-22H,6-7,14-17H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,46,48)(H,47,49)
InChIKeyUCCHNJYUTXRMSH-UHFFFAOYSA-N
XLogP4.98
TPSA199.79 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.79
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide (CID 131991768) is 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide is Cc1cc(C)c(C(=O)NCCCNC(=O)c2cc(-c3ccc(-c4cnc(F)c(C(=O)NCCCNC(=O)c5cc(-c6ccccc6)n[nH]5)c4)cc3)n[nH]2)o1.
What is the InChIKey of 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide?
The InChIKey is UCCHNJYUTXRMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN9O5/c1-23-18-24(2)54-34(23)39(53)44-17-7-16-43-38(52)33-21-31(47-49-33)27-12-10-25(11-13-27)28-19-29(35(40)45-22-28)36(50)41-14-6-15-42-37(51)32-20-30(46-48-32)26-8-4-3-5-9-26/h3-5,8-13,18-22H,6-7,14-17H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,46,48)(H,47,49).
What are the key properties of 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide?
5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide has a molecular weight of 731.79 g/mol, XLogP of 4.98, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[3-[(3,5-dimethylfuran-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-2-fluoro-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 131991768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).