3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

C24H20ClF3N4O3 — CID 123237892

IUPAC3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESC=C(C)C(F)(F)c1ncn(Cc2cc(CF)c(=O)[nH]c2CC)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C24H20ClF3N4O3/c1-4-19-16(7-15(9-26)22(33)31-19)11-32-12-30-21(24(27,28)13(2)3)20(23(32)34)35-18-6-14(10-29)5-17(25)8-18/h5-8,12H,2,4,9,11H2,1,3H3,(H,31,33)
InChIKeyZCEIWGZEGZMBLM-UHFFFAOYSA-N
MW504.90 g/mol
LogP5.00
Rot. Bonds8

About 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 123237892) has the molecular formula C24H20ClF3N4O3 and a molecular weight of 504.90 g/mol. Its IUPAC name is 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID123237892
Molecular FormulaC24H20ClF3N4O3
Molecular Weight504.90 g/mol
Exact Mass504.12
IUPAC Name3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESC=C(C)C(F)(F)c1ncn(Cc2cc(CF)c(=O)[nH]c2CC)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C24H20ClF3N4O3/c1-4-19-16(7-15(9-26)22(33)31-19)11-32-12-30-21(24(27,28)13(2)3)20(23(32)34)35-18-6-14(10-29)5-17(25)8-18/h5-8,12H,2,4,9,11H2,1,3H3,(H,31,33)
InChIKeyZCEIWGZEGZMBLM-UHFFFAOYSA-N
XLogP5.00
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.90
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 123237892) is 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is C=C(C)C(F)(F)c1ncn(Cc2cc(CF)c(=O)[nH]c2CC)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is ZCEIWGZEGZMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3/c1-4-19-16(7-15(9-26)22(33)31-19)11-32-12-30-21(24(27,28)13(2)3)20(23(32)34)35-18-6-14(10-29)5-17(25)8-18/h5-8,12H,2,4,9,11H2,1,3H3,(H,31,33).
What are the key properties of 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 504.90 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[[2-ethyl-5-(fluoromethyl)-6-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 123237892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).