N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C21H23ClFN3O5S — CID 153461429

IUPACN-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCS(=O)(=O)CCCN1CCn2c(c(CF)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O
InChIInChI=1S/C21H23ClFN3O5S/c1-32(30,31)10-2-7-25-8-9-26-18(21(25)29)15(12-23)11-17(20(26)28)19(27)24-13-14-3-5-16(22)6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,24,27)
InChIKeyJPZGYCRNSOAUQM-UHFFFAOYSA-N
MW483.95 g/mol
LogP1.79
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 153461429) has the molecular formula C21H23ClFN3O5S and a molecular weight of 483.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID153461429
Molecular FormulaC21H23ClFN3O5S
Molecular Weight483.95 g/mol
Exact Mass483.10
IUPAC NameN-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCS(=O)(=O)CCCN1CCn2c(c(CF)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O
InChIInChI=1S/C21H23ClFN3O5S/c1-32(30,31)10-2-7-25-8-9-26-18(21(25)29)15(12-23)11-17(20(26)28)19(27)24-13-14-3-5-16(22)6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,24,27)
InChIKeyJPZGYCRNSOAUQM-UHFFFAOYSA-N
XLogP1.79
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 153461429) is N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CS(=O)(=O)CCCN1CCn2c(c(CF)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is JPZGYCRNSOAUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S/c1-32(30,31)10-2-7-25-8-9-26-18(21(25)29)15(12-23)11-17(20(26)28)19(27)24-13-14-3-5-16(22)6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 483.95 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 153461429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).