3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine

C80H77F10N5O5 — CID 88512438

IUPAC3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine
SMILESCCCCCOc1ccc(C(C(Cc2ccc(F)nc2F)c2ccc(OCC)cc2)(C(Cc2ccc(F)nc2F)c2ccc(OCCCC)cc2)C(c2ccc(F)nc2F)(C(Cc2ccc(F)nc2F)c2ccc(OC)cc2)C(Cc2ccc(F)nc2F)c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C80H77F10N5O5/c1-6-10-12-45-100-63-35-25-58(26-36-63)79(65(46-54-21-38-69(81)91-74(54)86)50-15-29-60(30-16-50)97-9-4,66(47-55-22-39-70(82)92-75(55)87)51-17-33-62(34-18-51)99-44-11-7-2)80(64-37-42-73(85)95-78(64)90,67(52-13-27-59(96-5)28-14-52)48-56-23-40-71(83)93-76(56)88)68(49-57-24-41-72(84)94-77(57)89)53-19-31-61(32-20-53)98-43-8-3/h13-42,65-68H,6-12,43-49H2,1-5H3
InChIKeyZHAHCIKOGZRRNS-UHFFFAOYSA-N
MW1378.51 g/mol
LogP19.28
Rot. Bonds34

About 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine

3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine (PubChem CID 88512438) has the molecular formula C80H77F10N5O5 and a molecular weight of 1378.51 g/mol. Its IUPAC name is 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine.

Molecular Properties

Compound Name3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine
PubChem CID88512438
Molecular FormulaC80H77F10N5O5
Molecular Weight1378.51 g/mol
Exact Mass1377.58
IUPAC Name3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine
SMILESCCCCCOc1ccc(C(C(Cc2ccc(F)nc2F)c2ccc(OCC)cc2)(C(Cc2ccc(F)nc2F)c2ccc(OCCCC)cc2)C(c2ccc(F)nc2F)(C(Cc2ccc(F)nc2F)c2ccc(OC)cc2)C(Cc2ccc(F)nc2F)c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C80H77F10N5O5/c1-6-10-12-45-100-63-35-25-58(26-36-63)79(65(46-54-21-38-69(81)91-74(54)86)50-15-29-60(30-16-50)97-9-4,66(47-55-22-39-70(82)92-75(55)87)51-17-33-62(34-18-51)99-44-11-7-2)80(64-37-42-73(85)95-78(64)90,67(52-13-27-59(96-5)28-14-52)48-56-23-40-71(83)93-76(56)88)68(49-57-24-41-72(84)94-77(57)89)53-19-31-61(32-20-53)98-43-8-3/h13-42,65-68H,6-12,43-49H2,1-5H3
InChIKeyZHAHCIKOGZRRNS-UHFFFAOYSA-N
XLogP19.28
TPSA110.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.51
LogP ≤ 519.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine 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 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine?
The IUPAC name of 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine (CID 88512438) is 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine.
What is the SMILES notation for 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine?
The canonical SMILES for 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine is CCCCCOc1ccc(C(C(Cc2ccc(F)nc2F)c2ccc(OCC)cc2)(C(Cc2ccc(F)nc2F)c2ccc(OCCCC)cc2)C(c2ccc(F)nc2F)(C(Cc2ccc(F)nc2F)c2ccc(OC)cc2)C(Cc2ccc(F)nc2F)c2ccc(OCCC)cc2)cc1.
What is the InChIKey of 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine?
The InChIKey is ZHAHCIKOGZRRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H77F10N5O5/c1-6-10-12-45-100-63-35-25-58(26-36-63)79(65(46-54-21-38-69(81)91-74(54)86)50-15-29-60(30-16-50)97-9-4,66(47-55-22-39-70(82)92-75(55)87)51-17-33-62(34-18-51)99-44-11-7-2)80(64-37-42-73(85)95-78(64)90,67(52-13-27-59(96-5)28-14-52)48-56-23-40-71(83)93-76(56)88)68(49-57-24-41-72(84)94-77(57)89)53-19-31-61(32-20-53)98-43-8-3/h13-42,65-68H,6-12,43-49H2,1-5H3.
What are the key properties of 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine?
3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine has a molecular weight of 1378.51 g/mol, XLogP of 19.28, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butoxyphenyl)-4,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-ethoxyphenyl)ethyl]-4-[2-(2,6-difluoro-3-pyridinyl)-1-(4-methoxyphenyl)ethyl]-3-(4-pentoxyphenyl)-5-(4-propoxyphenyl)hexyl]-2,6-difluoropyridine is sourced from PubChem (CID 88512438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).