[4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide

C24H24ClF4N4O3- — CID 152559437

IUPAC[4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide
SMILESCC(C)C[N-]Cc1ccc(Cl)c(-c2nc(-c3cccc(OCCOCC(F)(F)F)n3)cc(=O)[nH]2)c1F
InChIInChI=1S/C24H24ClF4N4O3/c1-14(2)11-30-12-15-6-7-16(25)21(22(15)26)23-32-18(10-19(34)33-23)17-4-3-5-20(31-17)36-9-8-35-13-24(27,28)29/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,32,33,34)/q-1
InChIKeyYPECZDMUWIHCAQ-UHFFFAOYSA-N
MW527.93 g/mol
LogP5.78
Rot. Bonds11

About [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide

[4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide (PubChem CID 152559437) has the molecular formula C24H24ClF4N4O3- and a molecular weight of 527.93 g/mol. Its IUPAC name is [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide.

Molecular Properties

Compound Name[4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide
PubChem CID152559437
Molecular FormulaC24H24ClF4N4O3-
Molecular Weight527.93 g/mol
Exact Mass527.15
IUPAC Name[4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide
SMILESCC(C)C[N-]Cc1ccc(Cl)c(-c2nc(-c3cccc(OCCOCC(F)(F)F)n3)cc(=O)[nH]2)c1F
InChIInChI=1S/C24H24ClF4N4O3/c1-14(2)11-30-12-15-6-7-16(25)21(22(15)26)23-32-18(10-19(34)33-23)17-4-3-5-20(31-17)36-9-8-35-13-24(27,28)29/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,32,33,34)/q-1
InChIKeyYPECZDMUWIHCAQ-UHFFFAOYSA-N
XLogP5.78
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide?
The IUPAC name of [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide (CID 152559437) is [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide.
What is the SMILES notation for [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide?
The canonical SMILES for [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide is CC(C)C[N-]Cc1ccc(Cl)c(-c2nc(-c3cccc(OCCOCC(F)(F)F)n3)cc(=O)[nH]2)c1F.
What is the InChIKey of [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide?
The InChIKey is YPECZDMUWIHCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N4O3/c1-14(2)11-30-12-15-6-7-16(25)21(22(15)26)23-32-18(10-19(34)33-23)17-4-3-5-20(31-17)36-9-8-35-13-24(27,28)29/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,32,33,34)/q-1.
What are the key properties of [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide?
[4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide has a molecular weight of 527.93 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-fluoro-3-[6-oxo-4-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-2-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl-(2-methylpropyl)azanide is sourced from PubChem (CID 152559437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).