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

C21H22ClF2N3O5S — CID 153461547

IUPACN-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCS(=O)(=O)CCCN1CCn2c(c(C(F)F)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O
InChIInChI=1S/C21H22ClF2N3O5S/c1-33(31,32)10-2-7-26-8-9-27-17(21(26)30)15(18(23)24)11-16(20(27)29)19(28)25-12-13-3-5-14(22)6-4-13/h3-6,11,18H,2,7-10,12H2,1H3,(H,25,28)
InChIKeyNEIFYRZKTHUPKK-UHFFFAOYSA-N
MW501.94 g/mol
LogP2.26
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 153461547) has the molecular formula C21H22ClF2N3O5S and a molecular weight of 501.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID153461547
Molecular FormulaC21H22ClF2N3O5S
Molecular Weight501.94 g/mol
Exact Mass501.09
IUPAC NameN-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCS(=O)(=O)CCCN1CCn2c(c(C(F)F)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O
InChIInChI=1S/C21H22ClF2N3O5S/c1-33(31,32)10-2-7-26-8-9-27-17(21(26)30)15(18(23)24)11-16(20(27)29)19(28)25-12-13-3-5-14(22)6-4-13/h3-6,11,18H,2,7-10,12H2,1H3,(H,25,28)
InChIKeyNEIFYRZKTHUPKK-UHFFFAOYSA-N
XLogP2.26
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 52.26
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-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 153461547) is N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-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-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CS(=O)(=O)CCCN1CCn2c(c(C(F)F)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is NEIFYRZKTHUPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O5S/c1-33(31,32)10-2-7-26-8-9-27-17(21(26)30)15(18(23)24)11-16(20(27)29)19(28)25-12-13-3-5-14(22)6-4-13/h3-6,11,18H,2,7-10,12H2,1H3,(H,25,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 501.94 g/mol, XLogP of 2.26, 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-(difluoromethyl)-2-(3-methylsulfonylpropyl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 153461547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).