N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide

C54H47FN6O2 — CID 67308254

IUPACN'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide
SMILESCc1cc(-c2ccnc(C)c2)cc(C(C)C(=O)N(c2ccc(-c3ccnc(C)c3)cc2)N(C(=O)C(C)c2cc(F)cc(-c3cccnc3)c2)c2ccc(-c3ccnc(C)c3)cc2)c1
InChIInChI=1S/C54H47FN6O2/c1-34-24-46(29-48(25-34)44-19-23-59-37(4)28-44)38(5)53(62)60(51-13-9-40(10-14-51)42-17-21-57-35(2)26-42)61(52-15-11-41(12-16-52)43-18-22-58-36(3)27-43)54(63)39(6)47-30-49(32-50(55)31-47)45-8-7-20-56-33-45/h7-33,38-39H,1-6H3
InChIKeyBSBWZHQOMDCZIB-UHFFFAOYSA-N
MW831.01 g/mol
LogP12.20
Rot. Bonds10

About N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide

N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide (PubChem CID 67308254) has the molecular formula C54H47FN6O2 and a molecular weight of 831.01 g/mol. Its IUPAC name is N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide.

Molecular Properties

Compound NameN'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide
PubChem CID67308254
Molecular FormulaC54H47FN6O2
Molecular Weight831.01 g/mol
Exact Mass830.37
IUPAC NameN'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide
SMILESCc1cc(-c2ccnc(C)c2)cc(C(C)C(=O)N(c2ccc(-c3ccnc(C)c3)cc2)N(C(=O)C(C)c2cc(F)cc(-c3cccnc3)c2)c2ccc(-c3ccnc(C)c3)cc2)c1
InChIInChI=1S/C54H47FN6O2/c1-34-24-46(29-48(25-34)44-19-23-59-37(4)28-44)38(5)53(62)60(51-13-9-40(10-14-51)42-17-21-57-35(2)26-42)61(52-15-11-41(12-16-52)43-18-22-58-36(3)27-43)54(63)39(6)47-30-49(32-50(55)31-47)45-8-7-20-56-33-45/h7-33,38-39H,1-6H3
InChIKeyBSBWZHQOMDCZIB-UHFFFAOYSA-N
XLogP12.20
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.01
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide?
The IUPAC name of N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide (CID 67308254) is N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide.
What is the SMILES notation for N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide?
The canonical SMILES for N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide is Cc1cc(-c2ccnc(C)c2)cc(C(C)C(=O)N(c2ccc(-c3ccnc(C)c3)cc2)N(C(=O)C(C)c2cc(F)cc(-c3cccnc3)c2)c2ccc(-c3ccnc(C)c3)cc2)c1.
What is the InChIKey of N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide?
The InChIKey is BSBWZHQOMDCZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47FN6O2/c1-34-24-46(29-48(25-34)44-19-23-59-37(4)28-44)38(5)53(62)60(51-13-9-40(10-14-51)42-17-21-57-35(2)26-42)61(52-15-11-41(12-16-52)43-18-22-58-36(3)27-43)54(63)39(6)47-30-49(32-50(55)31-47)45-8-7-20-56-33-45/h7-33,38-39H,1-6H3.
What are the key properties of N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide?
N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide has a molecular weight of 831.01 g/mol, XLogP of 12.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide is sourced from PubChem (CID 67308254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).