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

C38H35FN10O5 — CID 131991767

IUPAC5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide
SMILESO=C(NCCCNC(=O)c1ncccc1F)c1cc(-c2ccc(-c3c[nH]cc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)n[nH]4)c3=O)cc2)n[nH]1
InChIInChI=1S/C38H35FN10O5/c39-28-9-4-14-41-33(28)38(54)45-18-6-17-44-37(53)32-20-30(47-49-32)25-12-10-23(11-13-25)26-21-40-22-27(34(26)50)35(51)42-15-5-16-43-36(52)31-19-29(46-48-31)24-7-2-1-3-8-24/h1-4,7-14,19-22H,5-6,15-18H2,(H,40,50)(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,48)(H,47,49)
InChIKeyBASMLZPGNVDUBX-UHFFFAOYSA-N
MW730.76 g/mol
LogP3.46
Rot. Bonds15

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

5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide (PubChem CID 131991767) has the molecular formula C38H35FN10O5 and a molecular weight of 730.76 g/mol. Its IUPAC name is 5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide
PubChem CID131991767
Molecular FormulaC38H35FN10O5
Molecular Weight730.76 g/mol
Exact Mass730.28
IUPAC Name5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide
SMILESO=C(NCCCNC(=O)c1ncccc1F)c1cc(-c2ccc(-c3c[nH]cc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)n[nH]4)c3=O)cc2)n[nH]1
InChIInChI=1S/C38H35FN10O5/c39-28-9-4-14-41-33(28)38(54)45-18-6-17-44-37(53)32-20-30(47-49-32)25-12-10-23(11-13-25)26-21-40-22-27(34(26)50)35(51)42-15-5-16-43-36(52)31-19-29(46-48-31)24-7-2-1-3-8-24/h1-4,7-14,19-22H,5-6,15-18H2,(H,40,50)(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,48)(H,47,49)
InChIKeyBASMLZPGNVDUBX-UHFFFAOYSA-N
XLogP3.46
TPSA219.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 53.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide (CID 131991767) is 5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide is O=C(NCCCNC(=O)c1ncccc1F)c1cc(-c2ccc(-c3c[nH]cc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)n[nH]4)c3=O)cc2)n[nH]1.
What is the InChIKey of 5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide?
The InChIKey is BASMLZPGNVDUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN10O5/c39-28-9-4-14-41-33(28)38(54)45-18-6-17-44-37(53)32-20-30(47-49-32)25-12-10-23(11-13-25)26-21-40-22-27(34(26)50)35(51)42-15-5-16-43-36(52)31-19-29(46-48-31)24-7-2-1-3-8-24/h1-4,7-14,19-22H,5-6,15-18H2,(H,40,50)(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,48)(H,47,49).
What are the key properties of 5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide?
5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide has a molecular weight of 730.76 g/mol, XLogP of 3.46, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[3-[(3-fluoropyridine-2-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-4-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 131991767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).