2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine

C28H21F5N2O — CID 139858974

IUPAC2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
SMILESCOCCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C28H21F5N2O/c1-36-10-2-3-19-15-34-26(35-16-19)9-6-18-12-23(29)22(24(30)13-18)8-5-17-4-7-21-20(11-17)14-25(31)28(33)27(21)32/h4,7,11-16H,2-3,6,9-10H2,1H3
InChIKeyOTLXXCQLQONRAB-UHFFFAOYSA-N
MW496.48 g/mol
LogP6.09
Rot. Bonds7

About 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine

2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine (PubChem CID 139858974) has the molecular formula C28H21F5N2O and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
PubChem CID139858974
Molecular FormulaC28H21F5N2O
Molecular Weight496.48 g/mol
Exact Mass496.16
IUPAC Name2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
SMILESCOCCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C28H21F5N2O/c1-36-10-2-3-19-15-34-26(35-16-19)9-6-18-12-23(29)22(24(30)13-18)8-5-17-4-7-21-20(11-17)14-25(31)28(33)27(21)32/h4,7,11-16H,2-3,6,9-10H2,1H3
InChIKeyOTLXXCQLQONRAB-UHFFFAOYSA-N
XLogP6.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine 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 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The IUPAC name of 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine (CID 139858974) is 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The canonical SMILES for 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine is COCCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The InChIKey is OTLXXCQLQONRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N2O/c1-36-10-2-3-19-15-34-26(35-16-19)9-6-18-12-23(29)22(24(30)13-18)8-5-17-4-7-21-20(11-17)14-25(31)28(33)27(21)32/h4,7,11-16H,2-3,6,9-10H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine has a molecular weight of 496.48 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine is sourced from PubChem (CID 139858974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).