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

C21H23ClF2N4O5S — CID 150286877

IUPACN-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCN(CCN1CCn2c(c(C(F)F)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O)S(C)(=O)=O
InChIInChI=1S/C21H23ClF2N4O5S/c1-26(34(2,32)33)7-8-27-9-10-28-17(21(27)31)15(18(23)24)11-16(20(28)30)19(29)25-12-13-3-5-14(22)6-4-13/h3-6,11,18H,7-10,12H2,1-2H3,(H,25,29)
InChIKeyGGTQJXJUYXMZDX-UHFFFAOYSA-N
MW516.95 g/mol
LogP1.72
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 150286877) has the molecular formula C21H23ClF2N4O5S and a molecular weight of 516.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID150286877
Molecular FormulaC21H23ClF2N4O5S
Molecular Weight516.95 g/mol
Exact Mass516.10
IUPAC NameN-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCN(CCN1CCn2c(c(C(F)F)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O)S(C)(=O)=O
InChIInChI=1S/C21H23ClF2N4O5S/c1-26(34(2,32)33)7-8-27-9-10-28-17(21(27)31)15(18(23)24)11-16(20(28)30)19(29)25-12-13-3-5-14(22)6-4-13/h3-6,11,18H,7-10,12H2,1-2H3,(H,25,29)
InChIKeyGGTQJXJUYXMZDX-UHFFFAOYSA-N
XLogP1.72
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 51.72
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-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 150286877) is N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-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-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CN(CCN1CCn2c(c(C(F)F)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O)S(C)(=O)=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is GGTQJXJUYXMZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O5S/c1-26(34(2,32)33)7-8-27-9-10-28-17(21(27)31)15(18(23)24)11-16(20(28)30)19(29)25-12-13-3-5-14(22)6-4-13/h3-6,11,18H,7-10,12H2,1-2H3,(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
N-[(4-chlorophenyl)methyl]-9-(difluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 516.95 g/mol, XLogP of 1.72, 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-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 150286877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).