3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

C22H18ClFN4O3 — CID 25332957

IUPAC3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18ClFN4O3/c1-12-7-17(13(2)28(12)16-5-6-19(24)18(23)8-16)20(29)11-27-21(30)14(9-25)10-26(22(27)31)15-3-4-15/h5-8,10,15H,3-4,11H2,1-2H3
InChIKeyRBNPWDDBZLDXAF-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.30
Rot. Bonds5

About 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 25332957) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID25332957
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18ClFN4O3/c1-12-7-17(13(2)28(12)16-5-6-19(24)18(23)8-16)20(29)11-27-21(30)14(9-25)10-26(22(27)31)15-3-4-15/h5-8,10,15H,3-4,11H2,1-2H3
InChIKeyRBNPWDDBZLDXAF-UHFFFAOYSA-N
XLogP3.30
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (CID 25332957) is 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is RBNPWDDBZLDXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-12-7-17(13(2)28(12)16-5-6-19(24)18(23)8-16)20(29)11-27-21(30)14(9-25)10-26(22(27)31)15-3-4-15/h5-8,10,15H,3-4,11H2,1-2H3.
What are the key properties of 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 440.86 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 25332957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).