CID 144606190

C23H19ClF2IN4O4- — CID 144606190

IUPAC—
SMILESC=C(C)C(F)(F)c1ncn(CC2=C[I-]N=C(OC)C(CO)=C2)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C23H19ClF2IN4O4/c1-13(2)23(25,26)20-19(35-18-6-14(9-28)5-17(24)7-18)22(33)31(12-29-20)10-15-4-16(11-32)21(34-3)30-27-8-15/h4-8,12,32H,1,10-11H2,2-3H3/q-1
InChIKeyWEASPKNSWUHTRC-UHFFFAOYSA-N
MW615.78 g/mol
LogP1.09
Rot. Bonds7

About CID 144606190

CID 144606190 (PubChem CID 144606190) has the molecular formula C23H19ClF2IN4O4- and a molecular weight of 615.78 g/mol.

Molecular Properties

Compound NameCID 144606190
PubChem CID144606190
Molecular FormulaC23H19ClF2IN4O4-
Molecular Weight615.78 g/mol
Exact Mass615.01
IUPAC Name—
SMILESC=C(C)C(F)(F)c1ncn(CC2=C[I-]N=C(OC)C(CO)=C2)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C23H19ClF2IN4O4/c1-13(2)23(25,26)20-19(35-18-6-14(9-28)5-17(24)7-18)22(33)31(12-29-20)10-15-4-16(11-32)21(34-3)30-27-8-15/h4-8,12,32H,1,10-11H2,2-3H3/q-1
InChIKeyWEASPKNSWUHTRC-UHFFFAOYSA-N
XLogP1.09
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 123849937
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
3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 123406583
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 135121192
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715233
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-chloro-5-[1-[[6-(difluoromethyl)-3-methoxy-1,2-dihydropyridazin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 144606174

Frequently Asked Questions

What is the IUPAC name of CID 144606190?
The IUPAC name of CID 144606190 (CID 144606190) is not available.
What is the SMILES notation for CID 144606190?
The canonical SMILES for CID 144606190 is C=C(C)C(F)(F)c1ncn(CC2=C[I-]N=C(OC)C(CO)=C2)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of CID 144606190?
The InChIKey is WEASPKNSWUHTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2IN4O4/c1-13(2)23(25,26)20-19(35-18-6-14(9-28)5-17(24)7-18)22(33)31(12-29-20)10-15-4-16(11-32)21(34-3)30-27-8-15/h4-8,12,32H,1,10-11H2,2-3H3/q-1.
What are the key properties of CID 144606190?
CID 144606190 has a molecular weight of 615.78 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144606190 is sourced from PubChem (CID 144606190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).