N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide

C47H45F2N5O3 — CID 138721975

IUPACN-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCCc2cccc(-c3cc(C4CN(c5ccc(NC(=O)CCCc6ccc(-c7ccccc7F)cc6)cn5)CCO4)ccc3F)c2)cn1
InChIInChI=1S/C47H45F2N5O3/c1-32-14-17-38(29-51-32)47(56)50-24-6-9-34-8-4-10-36(27-34)41-28-37(20-22-43(41)49)44-31-54(25-26-57-44)45-23-21-39(30-52-45)53-46(55)13-5-7-33-15-18-35(19-16-33)40-11-2-3-12-42(40)48/h2-4,8,10-12,14-23,27-30,44H,5-7,9,13,24-26,31H2,1H3,(H,50,56)(H,53,55)
InChIKeyBRZHTVRLHKKMLN-UHFFFAOYSA-N
MW765.91 g/mol
LogP9.30
Rot. Bonds14

About N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide

N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide (PubChem CID 138721975) has the molecular formula C47H45F2N5O3 and a molecular weight of 765.91 g/mol. Its IUPAC name is N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide
PubChem CID138721975
Molecular FormulaC47H45F2N5O3
Molecular Weight765.91 g/mol
Exact Mass765.35
IUPAC NameN-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCCc2cccc(-c3cc(C4CN(c5ccc(NC(=O)CCCc6ccc(-c7ccccc7F)cc6)cn5)CCO4)ccc3F)c2)cn1
InChIInChI=1S/C47H45F2N5O3/c1-32-14-17-38(29-51-32)47(56)50-24-6-9-34-8-4-10-36(27-34)41-28-37(20-22-43(41)49)44-31-54(25-26-57-44)45-23-21-39(30-52-45)53-46(55)13-5-7-33-15-18-35(19-16-33)40-11-2-3-12-42(40)48/h2-4,8,10-12,14-23,27-30,44H,5-7,9,13,24-26,31H2,1H3,(H,50,56)(H,53,55)
InChIKeyBRZHTVRLHKKMLN-UHFFFAOYSA-N
XLogP9.30
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide (CID 138721975) is N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NCCCc2cccc(-c3cc(C4CN(c5ccc(NC(=O)CCCc6ccc(-c7ccccc7F)cc6)cn5)CCO4)ccc3F)c2)cn1.
What is the InChIKey of N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide?
The InChIKey is BRZHTVRLHKKMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45F2N5O3/c1-32-14-17-38(29-51-32)47(56)50-24-6-9-34-8-4-10-36(27-34)41-28-37(20-22-43(41)49)44-31-54(25-26-57-44)45-23-21-39(30-52-45)53-46(55)13-5-7-33-15-18-35(19-16-33)40-11-2-3-12-42(40)48/h2-4,8,10-12,14-23,27-30,44H,5-7,9,13,24-26,31H2,1H3,(H,50,56)(H,53,55).
What are the key properties of N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide?
N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide has a molecular weight of 765.91 g/mol, XLogP of 9.30, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-fluoro-5-[4-[5-[4-[4-(2-fluorophenyl)phenyl]butanoylamino]-2-pyridinyl]morpholin-2-yl]phenyl]phenyl]propyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 138721975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).